Starting phenix.real_space_refine on Sat Mar 16 17:17:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/03_2024/3j9g_2699.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/03_2024/3j9g_2699.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/03_2024/3j9g_2699.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/03_2024/3j9g_2699.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/03_2024/3j9g_2699.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9g_2699/03_2024/3j9g_2699.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -99.091 sd= 111.770 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 420 5.16 5 C 84690 2.51 5 N 22500 2.21 5 O 25320 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 250": "OD1" <-> "OD2" Residue "B TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 250": "OD1" <-> "OD2" Residue "D TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 250": "OD1" <-> "OD2" Residue "F TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 250": "OD1" <-> "OD2" Residue "H TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 250": "OD1" <-> "OD2" Residue "J TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 250": "OD1" <-> "OD2" Residue "L TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 250": "OD1" <-> "OD2" Residue "N TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 250": "OD1" <-> "OD2" Residue "P TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 250": "OD1" <-> "OD2" Residue "R TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 250": "OD1" <-> "OD2" Residue "T TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 250": "OD1" <-> "OD2" Residue "V TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 250": "OD1" <-> "OD2" Residue "X TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 250": "OD1" <-> "OD2" Residue "Z TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 250": "OD1" <-> "OD2" Residue "b TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 250": "OD1" <-> "OD2" Residue "d TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 250": "OD1" <-> "OD2" Residue "f TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 250": "OD1" <-> "OD2" Residue "h TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 250": "OD1" <-> "OD2" Residue "j TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 250": "OD1" <-> "OD2" Residue "l TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 250": "OD1" <-> "OD2" Residue "n TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 250": "OD1" <-> "OD2" Residue "p TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 250": "OD1" <-> "OD2" Residue "r TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 250": "OD1" <-> "OD2" Residue "t TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 250": "OD1" <-> "OD2" Residue "v TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 250": "OD1" <-> "OD2" Residue "x TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 250": "OD1" <-> "OD2" Residue "z TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 250": "OD1" <-> "OD2" Residue "2 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 250": "OD1" <-> "OD2" Residue "4 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 250": "OD1" <-> "OD2" Residue "6 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 250": "OD1" <-> "OD2" Residue "8 TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 344": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 358": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 391": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 132930 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "B" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "C" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "D" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "E" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "F" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "G" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "H" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "I" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "J" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "K" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "L" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "M" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "N" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "O" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "P" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "Q" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "R" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "S" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "T" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "U" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "V" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "W" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "X" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "Y" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "Z" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "a" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "b" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "c" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "d" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "e" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "f" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "g" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "h" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "i" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "j" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "k" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "l" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "m" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "n" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "o" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "p" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "q" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "r" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "s" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "t" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "u" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "v" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "w" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "x" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "y" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "z" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "1" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "2" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "3" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "4" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "5" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "6" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Chain: "7" Number of atoms: 963 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 963 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 7, 'TRANS': 117} Chain: "8" Number of atoms: 3468 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3468 Classifications: {'peptide': 432} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 24, 'TRANS': 407} Time building chain proxies: 47.82, per 1000 atoms: 0.36 Number of scatterers: 132930 At special positions: 0 Unit cell: (276, 275.5, 171.5, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 420 16.00 O 25320 8.00 N 22500 7.00 C 84690 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 37.62 Conformation dependent library (CDL) restraints added in 16.9 seconds 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31560 Finding SS restraints... Secondary structure from input PDB file: 780 helices and 186 sheets defined 47.0% alpha, 14.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.40 Creating SS restraints... Processing helix chain 'A' and resid 61 through 70 Processing helix chain 'A' and resid 97 through 101 Processing helix chain 'A' and resid 102 through 109 Processing helix chain 'A' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU A 116 " --> pdb=" O GLU A 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 62 through 85 removed outlier: 3.768A pdb=" N GLU B 82 " --> pdb=" O ALA B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 104 Processing helix chain 'B' and resid 105 through 106 No H-bonds generated for 'chain 'B' and resid 105 through 106' Processing helix chain 'B' and resid 107 through 110 Processing helix chain 'B' and resid 120 through 131 Processing helix chain 'B' and resid 133 through 136 Processing helix chain 'B' and resid 137 through 144 Processing helix chain 'B' and resid 168 through 186 Processing helix chain 'B' and resid 195 through 199 Processing helix chain 'B' and resid 202 through 209 Proline residue: B 207 - end of helix Processing helix chain 'B' and resid 211 through 216 Processing helix chain 'B' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS B 220 " --> pdb=" O GLU B 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 217 through 220' Processing helix chain 'B' and resid 221 through 228 Processing helix chain 'B' and resid 232 through 234 No H-bonds generated for 'chain 'B' and resid 232 through 234' Processing helix chain 'B' and resid 268 through 272 Processing helix chain 'B' and resid 277 through 293 Processing helix chain 'B' and resid 332 through 342 Processing helix chain 'B' and resid 373 through 388 Processing helix chain 'B' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE B 394 " --> pdb=" O PRO B 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU B 408 " --> pdb=" O VAL B 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN B 409 " --> pdb=" O LEU B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 428 Processing helix chain 'B' and resid 429 through 431 No H-bonds generated for 'chain 'B' and resid 429 through 431' Processing helix chain 'B' and resid 438 through 445 Processing helix chain 'C' and resid 61 through 70 Processing helix chain 'C' and resid 97 through 101 Processing helix chain 'C' and resid 102 through 109 Processing helix chain 'C' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU C 116 " --> pdb=" O GLU C 112 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU D 82 " --> pdb=" O ALA D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 104 Processing helix chain 'D' and resid 105 through 106 No H-bonds generated for 'chain 'D' and resid 105 through 106' Processing helix chain 'D' and resid 107 through 110 Processing helix chain 'D' and resid 120 through 131 Processing helix chain 'D' and resid 133 through 136 Processing helix chain 'D' and resid 137 through 144 Processing helix chain 'D' and resid 168 through 186 Processing helix chain 'D' and resid 195 through 199 Processing helix chain 'D' and resid 202 through 209 Proline residue: D 207 - end of helix Processing helix chain 'D' and resid 211 through 216 Processing helix chain 'D' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS D 220 " --> pdb=" O GLU D 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 217 through 220' Processing helix chain 'D' and resid 221 through 228 Processing helix chain 'D' and resid 232 through 234 No H-bonds generated for 'chain 'D' and resid 232 through 234' Processing helix chain 'D' and resid 268 through 272 Processing helix chain 'D' and resid 277 through 293 Processing helix chain 'D' and resid 332 through 342 Processing helix chain 'D' and resid 373 through 388 Processing helix chain 'D' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE D 394 " --> pdb=" O PRO D 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU D 408 " --> pdb=" O VAL D 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN D 409 " --> pdb=" O LEU D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 415 through 428 Processing helix chain 'D' and resid 429 through 431 No H-bonds generated for 'chain 'D' and resid 429 through 431' Processing helix chain 'D' and resid 438 through 445 Processing helix chain 'E' and resid 61 through 70 Processing helix chain 'E' and resid 97 through 101 Processing helix chain 'E' and resid 102 through 109 Processing helix chain 'E' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU E 116 " --> pdb=" O GLU E 112 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU F 82 " --> pdb=" O ALA F 78 " (cutoff:3.500A) Processing helix chain 'F' and resid 86 through 104 Processing helix chain 'F' and resid 105 through 106 No H-bonds generated for 'chain 'F' and resid 105 through 106' Processing helix chain 'F' and resid 107 through 110 Processing helix chain 'F' and resid 120 through 131 Processing helix chain 'F' and resid 133 through 136 Processing helix chain 'F' and resid 137 through 144 Processing helix chain 'F' and resid 168 through 186 Processing helix chain 'F' and resid 195 through 199 Processing helix chain 'F' and resid 202 through 209 Proline residue: F 207 - end of helix Processing helix chain 'F' and resid 211 through 216 Processing helix chain 'F' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS F 220 " --> pdb=" O GLU F 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 217 through 220' Processing helix chain 'F' and resid 221 through 228 Processing helix chain 'F' and resid 232 through 234 No H-bonds generated for 'chain 'F' and resid 232 through 234' Processing helix chain 'F' and resid 268 through 272 Processing helix chain 'F' and resid 277 through 293 Processing helix chain 'F' and resid 332 through 342 Processing helix chain 'F' and resid 373 through 388 Processing helix chain 'F' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE F 394 " --> pdb=" O PRO F 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU F 408 " --> pdb=" O VAL F 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN F 409 " --> pdb=" O LEU F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 415 through 428 Processing helix chain 'F' and resid 429 through 431 No H-bonds generated for 'chain 'F' and resid 429 through 431' Processing helix chain 'F' and resid 438 through 445 Processing helix chain 'G' and resid 61 through 70 Processing helix chain 'G' and resid 97 through 101 Processing helix chain 'G' and resid 102 through 109 Processing helix chain 'G' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU G 116 " --> pdb=" O GLU G 112 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU H 82 " --> pdb=" O ALA H 78 " (cutoff:3.500A) Processing helix chain 'H' and resid 86 through 104 Processing helix chain 'H' and resid 105 through 106 No H-bonds generated for 'chain 'H' and resid 105 through 106' Processing helix chain 'H' and resid 107 through 110 Processing helix chain 'H' and resid 120 through 131 Processing helix chain 'H' and resid 133 through 136 Processing helix chain 'H' and resid 137 through 144 Processing helix chain 'H' and resid 168 through 186 Processing helix chain 'H' and resid 195 through 199 Processing helix chain 'H' and resid 202 through 209 Proline residue: H 207 - end of helix Processing helix chain 'H' and resid 211 through 216 Processing helix chain 'H' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS H 220 " --> pdb=" O GLU H 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 217 through 220' Processing helix chain 'H' and resid 221 through 228 Processing helix chain 'H' and resid 232 through 234 No H-bonds generated for 'chain 'H' and resid 232 through 234' Processing helix chain 'H' and resid 268 through 272 Processing helix chain 'H' and resid 277 through 293 Processing helix chain 'H' and resid 332 through 342 Processing helix chain 'H' and resid 373 through 388 Processing helix chain 'H' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE H 394 " --> pdb=" O PRO H 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU H 408 " --> pdb=" O VAL H 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN H 409 " --> pdb=" O LEU H 405 " (cutoff:3.500A) Processing helix chain 'H' and resid 415 through 428 Processing helix chain 'H' and resid 429 through 431 No H-bonds generated for 'chain 'H' and resid 429 through 431' Processing helix chain 'H' and resid 438 through 445 Processing helix chain 'I' and resid 61 through 70 Processing helix chain 'I' and resid 97 through 101 Processing helix chain 'I' and resid 102 through 109 Processing helix chain 'I' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU I 116 " --> pdb=" O GLU I 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) Processing helix chain 'J' and resid 86 through 104 Processing helix chain 'J' and resid 105 through 106 No H-bonds generated for 'chain 'J' and resid 105 through 106' Processing helix chain 'J' and resid 107 through 110 Processing helix chain 'J' and resid 120 through 131 Processing helix chain 'J' and resid 133 through 136 Processing helix chain 'J' and resid 137 through 144 Processing helix chain 'J' and resid 168 through 186 Processing helix chain 'J' and resid 195 through 199 Processing helix chain 'J' and resid 202 through 209 Proline residue: J 207 - end of helix Processing helix chain 'J' and resid 211 through 216 Processing helix chain 'J' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS J 220 " --> pdb=" O GLU J 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 217 through 220' Processing helix chain 'J' and resid 221 through 228 Processing helix chain 'J' and resid 232 through 234 No H-bonds generated for 'chain 'J' and resid 232 through 234' Processing helix chain 'J' and resid 268 through 272 Processing helix chain 'J' and resid 277 through 293 Processing helix chain 'J' and resid 332 through 342 Processing helix chain 'J' and resid 373 through 388 Processing helix chain 'J' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE J 394 " --> pdb=" O PRO J 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU J 408 " --> pdb=" O VAL J 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN J 409 " --> pdb=" O LEU J 405 " (cutoff:3.500A) Processing helix chain 'J' and resid 415 through 428 Processing helix chain 'J' and resid 429 through 431 No H-bonds generated for 'chain 'J' and resid 429 through 431' Processing helix chain 'J' and resid 438 through 445 Processing helix chain 'K' and resid 61 through 70 Processing helix chain 'K' and resid 97 through 101 Processing helix chain 'K' and resid 102 through 109 Processing helix chain 'K' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU K 116 " --> pdb=" O GLU K 112 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU L 82 " --> pdb=" O ALA L 78 " (cutoff:3.500A) Processing helix chain 'L' and resid 86 through 104 Processing helix chain 'L' and resid 105 through 106 No H-bonds generated for 'chain 'L' and resid 105 through 106' Processing helix chain 'L' and resid 107 through 110 Processing helix chain 'L' and resid 120 through 131 Processing helix chain 'L' and resid 133 through 136 Processing helix chain 'L' and resid 137 through 144 Processing helix chain 'L' and resid 168 through 186 Processing helix chain 'L' and resid 195 through 199 Processing helix chain 'L' and resid 202 through 209 Proline residue: L 207 - end of helix Processing helix chain 'L' and resid 211 through 216 Processing helix chain 'L' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS L 220 " --> pdb=" O GLU L 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 217 through 220' Processing helix chain 'L' and resid 221 through 228 Processing helix chain 'L' and resid 232 through 234 No H-bonds generated for 'chain 'L' and resid 232 through 234' Processing helix chain 'L' and resid 268 through 272 Processing helix chain 'L' and resid 277 through 293 Processing helix chain 'L' and resid 332 through 342 Processing helix chain 'L' and resid 373 through 388 Processing helix chain 'L' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE L 394 " --> pdb=" O PRO L 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU L 408 " --> pdb=" O VAL L 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN L 409 " --> pdb=" O LEU L 405 " (cutoff:3.500A) Processing helix chain 'L' and resid 415 through 428 Processing helix chain 'L' and resid 429 through 431 No H-bonds generated for 'chain 'L' and resid 429 through 431' Processing helix chain 'L' and resid 438 through 445 Processing helix chain 'M' and resid 61 through 70 Processing helix chain 'M' and resid 97 through 101 Processing helix chain 'M' and resid 102 through 109 Processing helix chain 'M' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU M 116 " --> pdb=" O GLU M 112 " (cutoff:3.500A) Processing helix chain 'N' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU N 82 " --> pdb=" O ALA N 78 " (cutoff:3.500A) Processing helix chain 'N' and resid 86 through 104 Processing helix chain 'N' and resid 105 through 106 No H-bonds generated for 'chain 'N' and resid 105 through 106' Processing helix chain 'N' and resid 107 through 110 Processing helix chain 'N' and resid 120 through 131 Processing helix chain 'N' and resid 133 through 136 Processing helix chain 'N' and resid 137 through 144 Processing helix chain 'N' and resid 168 through 186 Processing helix chain 'N' and resid 195 through 199 Processing helix chain 'N' and resid 202 through 209 Proline residue: N 207 - end of helix Processing helix chain 'N' and resid 211 through 216 Processing helix chain 'N' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS N 220 " --> pdb=" O GLU N 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 217 through 220' Processing helix chain 'N' and resid 221 through 228 Processing helix chain 'N' and resid 232 through 234 No H-bonds generated for 'chain 'N' and resid 232 through 234' Processing helix chain 'N' and resid 268 through 272 Processing helix chain 'N' and resid 277 through 293 Processing helix chain 'N' and resid 332 through 342 Processing helix chain 'N' and resid 373 through 388 Processing helix chain 'N' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE N 394 " --> pdb=" O PRO N 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU N 408 " --> pdb=" O VAL N 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN N 409 " --> pdb=" O LEU N 405 " (cutoff:3.500A) Processing helix chain 'N' and resid 415 through 428 Processing helix chain 'N' and resid 429 through 431 No H-bonds generated for 'chain 'N' and resid 429 through 431' Processing helix chain 'N' and resid 438 through 445 Processing helix chain 'O' and resid 61 through 70 Processing helix chain 'O' and resid 97 through 101 Processing helix chain 'O' and resid 102 through 109 Processing helix chain 'O' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU O 116 " --> pdb=" O GLU O 112 " (cutoff:3.500A) Processing helix chain 'P' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU P 82 " --> pdb=" O ALA P 78 " (cutoff:3.500A) Processing helix chain 'P' and resid 86 through 104 Processing helix chain 'P' and resid 105 through 106 No H-bonds generated for 'chain 'P' and resid 105 through 106' Processing helix chain 'P' and resid 107 through 110 Processing helix chain 'P' and resid 120 through 131 Processing helix chain 'P' and resid 133 through 136 Processing helix chain 'P' and resid 137 through 144 Processing helix chain 'P' and resid 168 through 186 Processing helix chain 'P' and resid 195 through 199 Processing helix chain 'P' and resid 202 through 209 Proline residue: P 207 - end of helix Processing helix chain 'P' and resid 211 through 216 Processing helix chain 'P' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS P 220 " --> pdb=" O GLU P 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 217 through 220' Processing helix chain 'P' and resid 221 through 228 Processing helix chain 'P' and resid 232 through 234 No H-bonds generated for 'chain 'P' and resid 232 through 234' Processing helix chain 'P' and resid 268 through 272 Processing helix chain 'P' and resid 277 through 293 Processing helix chain 'P' and resid 332 through 342 Processing helix chain 'P' and resid 373 through 388 Processing helix chain 'P' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE P 394 " --> pdb=" O PRO P 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU P 408 " --> pdb=" O VAL P 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN P 409 " --> pdb=" O LEU P 405 " (cutoff:3.500A) Processing helix chain 'P' and resid 415 through 428 Processing helix chain 'P' and resid 429 through 431 No H-bonds generated for 'chain 'P' and resid 429 through 431' Processing helix chain 'P' and resid 438 through 445 Processing helix chain 'Q' and resid 61 through 70 Processing helix chain 'Q' and resid 97 through 101 Processing helix chain 'Q' and resid 102 through 109 Processing helix chain 'Q' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU Q 116 " --> pdb=" O GLU Q 112 " (cutoff:3.500A) Processing helix chain 'R' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU R 82 " --> pdb=" O ALA R 78 " (cutoff:3.500A) Processing helix chain 'R' and resid 86 through 104 Processing helix chain 'R' and resid 105 through 106 No H-bonds generated for 'chain 'R' and resid 105 through 106' Processing helix chain 'R' and resid 107 through 110 Processing helix chain 'R' and resid 120 through 131 Processing helix chain 'R' and resid 133 through 136 Processing helix chain 'R' and resid 137 through 144 Processing helix chain 'R' and resid 168 through 186 Processing helix chain 'R' and resid 195 through 199 Processing helix chain 'R' and resid 202 through 209 Proline residue: R 207 - end of helix Processing helix chain 'R' and resid 211 through 216 Processing helix chain 'R' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS R 220 " --> pdb=" O GLU R 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 217 through 220' Processing helix chain 'R' and resid 221 through 228 Processing helix chain 'R' and resid 232 through 234 No H-bonds generated for 'chain 'R' and resid 232 through 234' Processing helix chain 'R' and resid 268 through 272 Processing helix chain 'R' and resid 277 through 293 Processing helix chain 'R' and resid 332 through 342 Processing helix chain 'R' and resid 373 through 388 Processing helix chain 'R' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE R 394 " --> pdb=" O PRO R 390 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU R 408 " --> pdb=" O VAL R 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN R 409 " --> pdb=" O LEU R 405 " (cutoff:3.500A) Processing helix chain 'R' and resid 415 through 428 Processing helix chain 'R' and resid 429 through 431 No H-bonds generated for 'chain 'R' and resid 429 through 431' Processing helix chain 'R' and resid 438 through 445 Processing helix chain 'S' and resid 61 through 70 Processing helix chain 'S' and resid 97 through 101 Processing helix chain 'S' and resid 102 through 109 Processing helix chain 'S' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU S 116 " --> pdb=" O GLU S 112 " (cutoff:3.500A) Processing helix chain 'T' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU T 82 " --> pdb=" O ALA T 78 " (cutoff:3.500A) Processing helix chain 'T' and resid 86 through 104 Processing helix chain 'T' and resid 105 through 106 No H-bonds generated for 'chain 'T' and resid 105 through 106' Processing helix chain 'T' and resid 107 through 110 Processing helix chain 'T' and resid 120 through 131 Processing helix chain 'T' and resid 133 through 136 Processing helix chain 'T' and resid 137 through 144 Processing helix chain 'T' and resid 168 through 186 Processing helix chain 'T' and resid 195 through 199 Processing helix chain 'T' and resid 202 through 209 Proline residue: T 207 - end of helix Processing helix chain 'T' and resid 211 through 216 Processing helix chain 'T' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS T 220 " --> pdb=" O GLU T 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 217 through 220' Processing helix chain 'T' and resid 221 through 228 Processing helix chain 'T' and resid 232 through 234 No H-bonds generated for 'chain 'T' and resid 232 through 234' Processing helix chain 'T' and resid 268 through 272 Processing helix chain 'T' and resid 277 through 293 Processing helix chain 'T' and resid 332 through 342 Processing helix chain 'T' and resid 373 through 388 Processing helix chain 'T' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE T 394 " --> pdb=" O PRO T 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU T 408 " --> pdb=" O VAL T 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN T 409 " --> pdb=" O LEU T 405 " (cutoff:3.500A) Processing helix chain 'T' and resid 415 through 428 Processing helix chain 'T' and resid 429 through 431 No H-bonds generated for 'chain 'T' and resid 429 through 431' Processing helix chain 'T' and resid 438 through 445 Processing helix chain 'U' and resid 61 through 70 Processing helix chain 'U' and resid 97 through 101 Processing helix chain 'U' and resid 102 through 109 Processing helix chain 'U' and resid 110 through 125 removed outlier: 4.541A pdb=" N LEU U 116 " --> pdb=" O GLU U 112 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU V 82 " --> pdb=" O ALA V 78 " (cutoff:3.500A) Processing helix chain 'V' and resid 86 through 104 Processing helix chain 'V' and resid 105 through 106 No H-bonds generated for 'chain 'V' and resid 105 through 106' Processing helix chain 'V' and resid 107 through 110 Processing helix chain 'V' and resid 120 through 131 Processing helix chain 'V' and resid 133 through 136 Processing helix chain 'V' and resid 137 through 144 Processing helix chain 'V' and resid 168 through 186 Processing helix chain 'V' and resid 195 through 199 Processing helix chain 'V' and resid 202 through 209 Proline residue: V 207 - end of helix Processing helix chain 'V' and resid 211 through 216 Processing helix chain 'V' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS V 220 " --> pdb=" O GLU V 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 217 through 220' Processing helix chain 'V' and resid 221 through 228 Processing helix chain 'V' and resid 232 through 234 No H-bonds generated for 'chain 'V' and resid 232 through 234' Processing helix chain 'V' and resid 268 through 272 Processing helix chain 'V' and resid 277 through 293 Processing helix chain 'V' and resid 332 through 342 Processing helix chain 'V' and resid 373 through 388 Processing helix chain 'V' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE V 394 " --> pdb=" O PRO V 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU V 408 " --> pdb=" O VAL V 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN V 409 " --> pdb=" O LEU V 405 " (cutoff:3.500A) Processing helix chain 'V' and resid 415 through 428 Processing helix chain 'V' and resid 429 through 431 No H-bonds generated for 'chain 'V' and resid 429 through 431' Processing helix chain 'V' and resid 438 through 445 Processing helix chain 'W' and resid 61 through 70 Processing helix chain 'W' and resid 97 through 101 Processing helix chain 'W' and resid 102 through 109 Processing helix chain 'W' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU W 116 " --> pdb=" O GLU W 112 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU X 82 " --> pdb=" O ALA X 78 " (cutoff:3.500A) Processing helix chain 'X' and resid 86 through 104 Processing helix chain 'X' and resid 105 through 106 No H-bonds generated for 'chain 'X' and resid 105 through 106' Processing helix chain 'X' and resid 107 through 110 Processing helix chain 'X' and resid 120 through 131 Processing helix chain 'X' and resid 133 through 136 Processing helix chain 'X' and resid 137 through 144 Processing helix chain 'X' and resid 168 through 186 Processing helix chain 'X' and resid 195 through 199 Processing helix chain 'X' and resid 202 through 209 Proline residue: X 207 - end of helix Processing helix chain 'X' and resid 211 through 216 Processing helix chain 'X' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS X 220 " --> pdb=" O GLU X 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 217 through 220' Processing helix chain 'X' and resid 221 through 228 Processing helix chain 'X' and resid 232 through 234 No H-bonds generated for 'chain 'X' and resid 232 through 234' Processing helix chain 'X' and resid 268 through 272 Processing helix chain 'X' and resid 277 through 293 Processing helix chain 'X' and resid 332 through 342 Processing helix chain 'X' and resid 373 through 388 Processing helix chain 'X' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE X 394 " --> pdb=" O PRO X 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU X 408 " --> pdb=" O VAL X 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN X 409 " --> pdb=" O LEU X 405 " (cutoff:3.500A) Processing helix chain 'X' and resid 415 through 428 Processing helix chain 'X' and resid 429 through 431 No H-bonds generated for 'chain 'X' and resid 429 through 431' Processing helix chain 'X' and resid 438 through 445 Processing helix chain 'Y' and resid 61 through 70 Processing helix chain 'Y' and resid 97 through 101 Processing helix chain 'Y' and resid 102 through 109 Processing helix chain 'Y' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU Y 116 " --> pdb=" O GLU Y 112 " (cutoff:3.500A) Processing helix chain 'Z' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU Z 82 " --> pdb=" O ALA Z 78 " (cutoff:3.500A) Processing helix chain 'Z' and resid 86 through 104 Processing helix chain 'Z' and resid 105 through 106 No H-bonds generated for 'chain 'Z' and resid 105 through 106' Processing helix chain 'Z' and resid 107 through 110 Processing helix chain 'Z' and resid 120 through 131 Processing helix chain 'Z' and resid 133 through 136 Processing helix chain 'Z' and resid 137 through 144 Processing helix chain 'Z' and resid 168 through 186 Processing helix chain 'Z' and resid 195 through 199 Processing helix chain 'Z' and resid 202 through 209 Proline residue: Z 207 - end of helix Processing helix chain 'Z' and resid 211 through 216 Processing helix chain 'Z' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS Z 220 " --> pdb=" O GLU Z 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 217 through 220' Processing helix chain 'Z' and resid 221 through 228 Processing helix chain 'Z' and resid 232 through 234 No H-bonds generated for 'chain 'Z' and resid 232 through 234' Processing helix chain 'Z' and resid 268 through 272 Processing helix chain 'Z' and resid 277 through 293 Processing helix chain 'Z' and resid 332 through 342 Processing helix chain 'Z' and resid 373 through 388 Processing helix chain 'Z' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE Z 394 " --> pdb=" O PRO Z 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU Z 408 " --> pdb=" O VAL Z 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN Z 409 " --> pdb=" O LEU Z 405 " (cutoff:3.500A) Processing helix chain 'Z' and resid 415 through 428 Processing helix chain 'Z' and resid 429 through 431 No H-bonds generated for 'chain 'Z' and resid 429 through 431' Processing helix chain 'Z' and resid 438 through 445 Processing helix chain 'a' and resid 61 through 70 Processing helix chain 'a' and resid 97 through 101 Processing helix chain 'a' and resid 102 through 109 Processing helix chain 'a' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU a 116 " --> pdb=" O GLU a 112 " (cutoff:3.500A) Processing helix chain 'b' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU b 82 " --> pdb=" O ALA b 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 104 Processing helix chain 'b' and resid 105 through 106 No H-bonds generated for 'chain 'b' and resid 105 through 106' Processing helix chain 'b' and resid 107 through 110 Processing helix chain 'b' and resid 120 through 131 Processing helix chain 'b' and resid 133 through 136 Processing helix chain 'b' and resid 137 through 144 Processing helix chain 'b' and resid 168 through 186 Processing helix chain 'b' and resid 195 through 199 Processing helix chain 'b' and resid 202 through 209 Proline residue: b 207 - end of helix Processing helix chain 'b' and resid 211 through 216 Processing helix chain 'b' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS b 220 " --> pdb=" O GLU b 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 217 through 220' Processing helix chain 'b' and resid 221 through 228 Processing helix chain 'b' and resid 232 through 234 No H-bonds generated for 'chain 'b' and resid 232 through 234' Processing helix chain 'b' and resid 268 through 272 Processing helix chain 'b' and resid 277 through 293 Processing helix chain 'b' and resid 332 through 342 Processing helix chain 'b' and resid 373 through 388 Processing helix chain 'b' and resid 388 through 410 removed outlier: 4.379A pdb=" N ILE b 394 " --> pdb=" O PRO b 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU b 408 " --> pdb=" O VAL b 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN b 409 " --> pdb=" O LEU b 405 " (cutoff:3.500A) Processing helix chain 'b' and resid 415 through 428 Processing helix chain 'b' and resid 429 through 431 No H-bonds generated for 'chain 'b' and resid 429 through 431' Processing helix chain 'b' and resid 438 through 445 Processing helix chain 'c' and resid 61 through 70 Processing helix chain 'c' and resid 97 through 101 Processing helix chain 'c' and resid 102 through 109 Processing helix chain 'c' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU c 116 " --> pdb=" O GLU c 112 " (cutoff:3.500A) Processing helix chain 'd' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) Processing helix chain 'd' and resid 86 through 104 Processing helix chain 'd' and resid 105 through 106 No H-bonds generated for 'chain 'd' and resid 105 through 106' Processing helix chain 'd' and resid 107 through 110 Processing helix chain 'd' and resid 120 through 131 Processing helix chain 'd' and resid 133 through 136 Processing helix chain 'd' and resid 137 through 144 Processing helix chain 'd' and resid 168 through 186 Processing helix chain 'd' and resid 195 through 199 Processing helix chain 'd' and resid 202 through 209 Proline residue: d 207 - end of helix Processing helix chain 'd' and resid 211 through 216 Processing helix chain 'd' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS d 220 " --> pdb=" O GLU d 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 217 through 220' Processing helix chain 'd' and resid 221 through 228 Processing helix chain 'd' and resid 232 through 234 No H-bonds generated for 'chain 'd' and resid 232 through 234' Processing helix chain 'd' and resid 268 through 272 Processing helix chain 'd' and resid 277 through 293 Processing helix chain 'd' and resid 332 through 342 Processing helix chain 'd' and resid 373 through 388 Processing helix chain 'd' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE d 394 " --> pdb=" O PRO d 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU d 408 " --> pdb=" O VAL d 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN d 409 " --> pdb=" O LEU d 405 " (cutoff:3.500A) Processing helix chain 'd' and resid 415 through 428 Processing helix chain 'd' and resid 429 through 431 No H-bonds generated for 'chain 'd' and resid 429 through 431' Processing helix chain 'd' and resid 438 through 445 Processing helix chain 'e' and resid 61 through 70 Processing helix chain 'e' and resid 97 through 101 Processing helix chain 'e' and resid 102 through 109 Processing helix chain 'e' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU e 116 " --> pdb=" O GLU e 112 " (cutoff:3.500A) Processing helix chain 'f' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU f 82 " --> pdb=" O ALA f 78 " (cutoff:3.500A) Processing helix chain 'f' and resid 86 through 104 Processing helix chain 'f' and resid 105 through 106 No H-bonds generated for 'chain 'f' and resid 105 through 106' Processing helix chain 'f' and resid 107 through 110 Processing helix chain 'f' and resid 120 through 131 Processing helix chain 'f' and resid 133 through 136 Processing helix chain 'f' and resid 137 through 144 Processing helix chain 'f' and resid 168 through 186 Processing helix chain 'f' and resid 195 through 199 Processing helix chain 'f' and resid 202 through 209 Proline residue: f 207 - end of helix Processing helix chain 'f' and resid 211 through 216 Processing helix chain 'f' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS f 220 " --> pdb=" O GLU f 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 217 through 220' Processing helix chain 'f' and resid 221 through 228 Processing helix chain 'f' and resid 232 through 234 No H-bonds generated for 'chain 'f' and resid 232 through 234' Processing helix chain 'f' and resid 268 through 272 Processing helix chain 'f' and resid 277 through 293 Processing helix chain 'f' and resid 332 through 342 Processing helix chain 'f' and resid 373 through 388 Processing helix chain 'f' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE f 394 " --> pdb=" O PRO f 390 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU f 408 " --> pdb=" O VAL f 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN f 409 " --> pdb=" O LEU f 405 " (cutoff:3.500A) Processing helix chain 'f' and resid 415 through 428 Processing helix chain 'f' and resid 429 through 431 No H-bonds generated for 'chain 'f' and resid 429 through 431' Processing helix chain 'f' and resid 438 through 445 Processing helix chain 'g' and resid 61 through 70 Processing helix chain 'g' and resid 97 through 101 Processing helix chain 'g' and resid 102 through 109 Processing helix chain 'g' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU g 116 " --> pdb=" O GLU g 112 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU h 82 " --> pdb=" O ALA h 78 " (cutoff:3.500A) Processing helix chain 'h' and resid 86 through 104 Processing helix chain 'h' and resid 105 through 106 No H-bonds generated for 'chain 'h' and resid 105 through 106' Processing helix chain 'h' and resid 107 through 110 Processing helix chain 'h' and resid 120 through 131 Processing helix chain 'h' and resid 133 through 136 Processing helix chain 'h' and resid 137 through 144 Processing helix chain 'h' and resid 168 through 186 Processing helix chain 'h' and resid 195 through 199 Processing helix chain 'h' and resid 202 through 209 Proline residue: h 207 - end of helix Processing helix chain 'h' and resid 211 through 216 Processing helix chain 'h' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS h 220 " --> pdb=" O GLU h 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 217 through 220' Processing helix chain 'h' and resid 221 through 228 Processing helix chain 'h' and resid 232 through 234 No H-bonds generated for 'chain 'h' and resid 232 through 234' Processing helix chain 'h' and resid 268 through 272 Processing helix chain 'h' and resid 277 through 293 Processing helix chain 'h' and resid 332 through 342 Processing helix chain 'h' and resid 373 through 388 Processing helix chain 'h' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE h 394 " --> pdb=" O PRO h 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU h 408 " --> pdb=" O VAL h 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN h 409 " --> pdb=" O LEU h 405 " (cutoff:3.500A) Processing helix chain 'h' and resid 415 through 428 Processing helix chain 'h' and resid 429 through 431 No H-bonds generated for 'chain 'h' and resid 429 through 431' Processing helix chain 'h' and resid 438 through 445 Processing helix chain 'i' and resid 61 through 70 Processing helix chain 'i' and resid 97 through 101 Processing helix chain 'i' and resid 102 through 109 Processing helix chain 'i' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU i 116 " --> pdb=" O GLU i 112 " (cutoff:3.500A) Processing helix chain 'j' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) Processing helix chain 'j' and resid 86 through 104 Processing helix chain 'j' and resid 105 through 106 No H-bonds generated for 'chain 'j' and resid 105 through 106' Processing helix chain 'j' and resid 107 through 110 Processing helix chain 'j' and resid 120 through 131 Processing helix chain 'j' and resid 133 through 136 Processing helix chain 'j' and resid 137 through 144 Processing helix chain 'j' and resid 168 through 186 Processing helix chain 'j' and resid 195 through 199 Processing helix chain 'j' and resid 202 through 209 Proline residue: j 207 - end of helix Processing helix chain 'j' and resid 211 through 216 Processing helix chain 'j' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS j 220 " --> pdb=" O GLU j 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 217 through 220' Processing helix chain 'j' and resid 221 through 228 Processing helix chain 'j' and resid 232 through 234 No H-bonds generated for 'chain 'j' and resid 232 through 234' Processing helix chain 'j' and resid 268 through 272 Processing helix chain 'j' and resid 277 through 293 Processing helix chain 'j' and resid 332 through 342 Processing helix chain 'j' and resid 373 through 388 Processing helix chain 'j' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE j 394 " --> pdb=" O PRO j 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU j 408 " --> pdb=" O VAL j 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN j 409 " --> pdb=" O LEU j 405 " (cutoff:3.500A) Processing helix chain 'j' and resid 415 through 428 Processing helix chain 'j' and resid 429 through 431 No H-bonds generated for 'chain 'j' and resid 429 through 431' Processing helix chain 'j' and resid 438 through 445 Processing helix chain 'k' and resid 61 through 70 Processing helix chain 'k' and resid 97 through 101 Processing helix chain 'k' and resid 102 through 109 Processing helix chain 'k' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU k 116 " --> pdb=" O GLU k 112 " (cutoff:3.500A) Processing helix chain 'l' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU l 82 " --> pdb=" O ALA l 78 " (cutoff:3.500A) Processing helix chain 'l' and resid 86 through 104 Processing helix chain 'l' and resid 105 through 106 No H-bonds generated for 'chain 'l' and resid 105 through 106' Processing helix chain 'l' and resid 107 through 110 Processing helix chain 'l' and resid 120 through 131 Processing helix chain 'l' and resid 133 through 136 Processing helix chain 'l' and resid 137 through 144 Processing helix chain 'l' and resid 168 through 186 Processing helix chain 'l' and resid 195 through 199 Processing helix chain 'l' and resid 202 through 209 Proline residue: l 207 - end of helix Processing helix chain 'l' and resid 211 through 216 Processing helix chain 'l' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS l 220 " --> pdb=" O GLU l 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 217 through 220' Processing helix chain 'l' and resid 221 through 228 Processing helix chain 'l' and resid 232 through 234 No H-bonds generated for 'chain 'l' and resid 232 through 234' Processing helix chain 'l' and resid 268 through 272 Processing helix chain 'l' and resid 277 through 293 Processing helix chain 'l' and resid 332 through 342 Processing helix chain 'l' and resid 373 through 388 Processing helix chain 'l' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE l 394 " --> pdb=" O PRO l 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU l 408 " --> pdb=" O VAL l 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN l 409 " --> pdb=" O LEU l 405 " (cutoff:3.500A) Processing helix chain 'l' and resid 415 through 428 Processing helix chain 'l' and resid 429 through 431 No H-bonds generated for 'chain 'l' and resid 429 through 431' Processing helix chain 'l' and resid 438 through 445 Processing helix chain 'm' and resid 61 through 70 Processing helix chain 'm' and resid 97 through 101 Processing helix chain 'm' and resid 102 through 109 Processing helix chain 'm' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU m 116 " --> pdb=" O GLU m 112 " (cutoff:3.500A) Processing helix chain 'n' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU n 82 " --> pdb=" O ALA n 78 " (cutoff:3.500A) Processing helix chain 'n' and resid 86 through 104 Processing helix chain 'n' and resid 105 through 106 No H-bonds generated for 'chain 'n' and resid 105 through 106' Processing helix chain 'n' and resid 107 through 110 Processing helix chain 'n' and resid 120 through 131 Processing helix chain 'n' and resid 133 through 136 Processing helix chain 'n' and resid 137 through 144 Processing helix chain 'n' and resid 168 through 186 Processing helix chain 'n' and resid 195 through 199 Processing helix chain 'n' and resid 202 through 209 Proline residue: n 207 - end of helix Processing helix chain 'n' and resid 211 through 216 Processing helix chain 'n' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS n 220 " --> pdb=" O GLU n 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 217 through 220' Processing helix chain 'n' and resid 221 through 228 Processing helix chain 'n' and resid 232 through 234 No H-bonds generated for 'chain 'n' and resid 232 through 234' Processing helix chain 'n' and resid 268 through 272 Processing helix chain 'n' and resid 277 through 293 Processing helix chain 'n' and resid 332 through 342 Processing helix chain 'n' and resid 373 through 388 Processing helix chain 'n' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE n 394 " --> pdb=" O PRO n 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU n 408 " --> pdb=" O VAL n 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN n 409 " --> pdb=" O LEU n 405 " (cutoff:3.500A) Processing helix chain 'n' and resid 415 through 428 Processing helix chain 'n' and resid 429 through 431 No H-bonds generated for 'chain 'n' and resid 429 through 431' Processing helix chain 'n' and resid 438 through 445 Processing helix chain 'o' and resid 61 through 70 Processing helix chain 'o' and resid 97 through 101 Processing helix chain 'o' and resid 102 through 109 Processing helix chain 'o' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU o 116 " --> pdb=" O GLU o 112 " (cutoff:3.500A) Processing helix chain 'p' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU p 82 " --> pdb=" O ALA p 78 " (cutoff:3.500A) Processing helix chain 'p' and resid 86 through 104 Processing helix chain 'p' and resid 105 through 106 No H-bonds generated for 'chain 'p' and resid 105 through 106' Processing helix chain 'p' and resid 107 through 110 Processing helix chain 'p' and resid 120 through 131 Processing helix chain 'p' and resid 133 through 136 Processing helix chain 'p' and resid 137 through 144 Processing helix chain 'p' and resid 168 through 186 Processing helix chain 'p' and resid 195 through 199 Processing helix chain 'p' and resid 202 through 209 Proline residue: p 207 - end of helix Processing helix chain 'p' and resid 211 through 216 Processing helix chain 'p' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS p 220 " --> pdb=" O GLU p 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 217 through 220' Processing helix chain 'p' and resid 221 through 228 Processing helix chain 'p' and resid 232 through 234 No H-bonds generated for 'chain 'p' and resid 232 through 234' Processing helix chain 'p' and resid 268 through 272 Processing helix chain 'p' and resid 277 through 293 Processing helix chain 'p' and resid 332 through 342 Processing helix chain 'p' and resid 373 through 388 Processing helix chain 'p' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE p 394 " --> pdb=" O PRO p 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU p 408 " --> pdb=" O VAL p 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN p 409 " --> pdb=" O LEU p 405 " (cutoff:3.500A) Processing helix chain 'p' and resid 415 through 428 Processing helix chain 'p' and resid 429 through 431 No H-bonds generated for 'chain 'p' and resid 429 through 431' Processing helix chain 'p' and resid 438 through 445 Processing helix chain 'q' and resid 61 through 70 Processing helix chain 'q' and resid 97 through 101 Processing helix chain 'q' and resid 102 through 109 Processing helix chain 'q' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU q 116 " --> pdb=" O GLU q 112 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU r 82 " --> pdb=" O ALA r 78 " (cutoff:3.500A) Processing helix chain 'r' and resid 86 through 104 Processing helix chain 'r' and resid 105 through 106 No H-bonds generated for 'chain 'r' and resid 105 through 106' Processing helix chain 'r' and resid 107 through 110 Processing helix chain 'r' and resid 120 through 131 Processing helix chain 'r' and resid 133 through 136 Processing helix chain 'r' and resid 137 through 144 Processing helix chain 'r' and resid 168 through 186 Processing helix chain 'r' and resid 195 through 199 Processing helix chain 'r' and resid 202 through 209 Proline residue: r 207 - end of helix Processing helix chain 'r' and resid 211 through 216 Processing helix chain 'r' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS r 220 " --> pdb=" O GLU r 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 217 through 220' Processing helix chain 'r' and resid 221 through 228 Processing helix chain 'r' and resid 232 through 234 No H-bonds generated for 'chain 'r' and resid 232 through 234' Processing helix chain 'r' and resid 268 through 272 Processing helix chain 'r' and resid 277 through 293 Processing helix chain 'r' and resid 332 through 342 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE r 394 " --> pdb=" O PRO r 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU r 408 " --> pdb=" O VAL r 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN r 409 " --> pdb=" O LEU r 405 " (cutoff:3.500A) Processing helix chain 'r' and resid 415 through 428 Processing helix chain 'r' and resid 429 through 431 No H-bonds generated for 'chain 'r' and resid 429 through 431' Processing helix chain 'r' and resid 438 through 445 Processing helix chain 's' and resid 61 through 70 Processing helix chain 's' and resid 97 through 101 Processing helix chain 's' and resid 102 through 109 Processing helix chain 's' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU s 116 " --> pdb=" O GLU s 112 " (cutoff:3.500A) Processing helix chain 't' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU t 82 " --> pdb=" O ALA t 78 " (cutoff:3.500A) Processing helix chain 't' and resid 86 through 104 Processing helix chain 't' and resid 105 through 106 No H-bonds generated for 'chain 't' and resid 105 through 106' Processing helix chain 't' and resid 107 through 110 Processing helix chain 't' and resid 120 through 131 Processing helix chain 't' and resid 133 through 136 Processing helix chain 't' and resid 137 through 144 Processing helix chain 't' and resid 168 through 186 Processing helix chain 't' and resid 195 through 199 Processing helix chain 't' and resid 202 through 209 Proline residue: t 207 - end of helix Processing helix chain 't' and resid 211 through 216 Processing helix chain 't' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS t 220 " --> pdb=" O GLU t 217 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 217 through 220' Processing helix chain 't' and resid 221 through 228 Processing helix chain 't' and resid 232 through 234 No H-bonds generated for 'chain 't' and resid 232 through 234' Processing helix chain 't' and resid 268 through 272 Processing helix chain 't' and resid 277 through 293 Processing helix chain 't' and resid 332 through 342 Processing helix chain 't' and resid 373 through 388 Processing helix chain 't' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE t 394 " --> pdb=" O PRO t 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU t 408 " --> pdb=" O VAL t 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN t 409 " --> pdb=" O LEU t 405 " (cutoff:3.500A) Processing helix chain 't' and resid 415 through 428 Processing helix chain 't' and resid 429 through 431 No H-bonds generated for 'chain 't' and resid 429 through 431' Processing helix chain 't' and resid 438 through 445 Processing helix chain 'u' and resid 61 through 70 Processing helix chain 'u' and resid 97 through 101 Processing helix chain 'u' and resid 102 through 109 Processing helix chain 'u' and resid 110 through 125 removed outlier: 4.541A pdb=" N LEU u 116 " --> pdb=" O GLU u 112 " (cutoff:3.500A) Processing helix chain 'v' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU v 82 " --> pdb=" O ALA v 78 " (cutoff:3.500A) Processing helix chain 'v' and resid 86 through 104 Processing helix chain 'v' and resid 105 through 106 No H-bonds generated for 'chain 'v' and resid 105 through 106' Processing helix chain 'v' and resid 107 through 110 Processing helix chain 'v' and resid 120 through 131 Processing helix chain 'v' and resid 133 through 136 Processing helix chain 'v' and resid 137 through 144 Processing helix chain 'v' and resid 168 through 186 Processing helix chain 'v' and resid 195 through 199 Processing helix chain 'v' and resid 202 through 209 Proline residue: v 207 - end of helix Processing helix chain 'v' and resid 211 through 216 Processing helix chain 'v' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS v 220 " --> pdb=" O GLU v 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 217 through 220' Processing helix chain 'v' and resid 221 through 228 Processing helix chain 'v' and resid 232 through 234 No H-bonds generated for 'chain 'v' and resid 232 through 234' Processing helix chain 'v' and resid 268 through 272 Processing helix chain 'v' and resid 277 through 293 Processing helix chain 'v' and resid 332 through 342 Processing helix chain 'v' and resid 373 through 388 Processing helix chain 'v' and resid 388 through 410 removed outlier: 4.377A pdb=" N ILE v 394 " --> pdb=" O PRO v 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU v 408 " --> pdb=" O VAL v 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN v 409 " --> pdb=" O LEU v 405 " (cutoff:3.500A) Processing helix chain 'v' and resid 415 through 428 Processing helix chain 'v' and resid 429 through 431 No H-bonds generated for 'chain 'v' and resid 429 through 431' Processing helix chain 'v' and resid 438 through 445 Processing helix chain 'w' and resid 61 through 70 Processing helix chain 'w' and resid 97 through 101 Processing helix chain 'w' and resid 102 through 109 Processing helix chain 'w' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU w 116 " --> pdb=" O GLU w 112 " (cutoff:3.500A) Processing helix chain 'x' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU x 82 " --> pdb=" O ALA x 78 " (cutoff:3.500A) Processing helix chain 'x' and resid 86 through 104 Processing helix chain 'x' and resid 105 through 106 No H-bonds generated for 'chain 'x' and resid 105 through 106' Processing helix chain 'x' and resid 107 through 110 Processing helix chain 'x' and resid 120 through 131 Processing helix chain 'x' and resid 133 through 136 Processing helix chain 'x' and resid 137 through 144 Processing helix chain 'x' and resid 168 through 186 Processing helix chain 'x' and resid 195 through 199 Processing helix chain 'x' and resid 202 through 209 Proline residue: x 207 - end of helix Processing helix chain 'x' and resid 211 through 216 Processing helix chain 'x' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS x 220 " --> pdb=" O GLU x 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 217 through 220' Processing helix chain 'x' and resid 221 through 228 Processing helix chain 'x' and resid 232 through 234 No H-bonds generated for 'chain 'x' and resid 232 through 234' Processing helix chain 'x' and resid 268 through 272 Processing helix chain 'x' and resid 277 through 293 Processing helix chain 'x' and resid 332 through 342 Processing helix chain 'x' and resid 373 through 388 Processing helix chain 'x' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE x 394 " --> pdb=" O PRO x 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU x 408 " --> pdb=" O VAL x 404 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLN x 409 " --> pdb=" O LEU x 405 " (cutoff:3.500A) Processing helix chain 'x' and resid 415 through 428 Processing helix chain 'x' and resid 429 through 431 No H-bonds generated for 'chain 'x' and resid 429 through 431' Processing helix chain 'x' and resid 438 through 445 Processing helix chain 'y' and resid 61 through 70 Processing helix chain 'y' and resid 97 through 101 Processing helix chain 'y' and resid 102 through 109 Processing helix chain 'y' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU y 116 " --> pdb=" O GLU y 112 " (cutoff:3.500A) Processing helix chain 'z' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU z 82 " --> pdb=" O ALA z 78 " (cutoff:3.500A) Processing helix chain 'z' and resid 86 through 104 Processing helix chain 'z' and resid 105 through 106 No H-bonds generated for 'chain 'z' and resid 105 through 106' Processing helix chain 'z' and resid 107 through 110 Processing helix chain 'z' and resid 120 through 131 Processing helix chain 'z' and resid 133 through 136 Processing helix chain 'z' and resid 137 through 144 Processing helix chain 'z' and resid 168 through 186 Processing helix chain 'z' and resid 195 through 199 Processing helix chain 'z' and resid 202 through 209 Proline residue: z 207 - end of helix Processing helix chain 'z' and resid 211 through 216 Processing helix chain 'z' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS z 220 " --> pdb=" O GLU z 217 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 217 through 220' Processing helix chain 'z' and resid 221 through 228 Processing helix chain 'z' and resid 232 through 234 No H-bonds generated for 'chain 'z' and resid 232 through 234' Processing helix chain 'z' and resid 268 through 272 Processing helix chain 'z' and resid 277 through 293 Processing helix chain 'z' and resid 332 through 342 Processing helix chain 'z' and resid 373 through 388 Processing helix chain 'z' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE z 394 " --> pdb=" O PRO z 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU z 408 " --> pdb=" O VAL z 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN z 409 " --> pdb=" O LEU z 405 " (cutoff:3.500A) Processing helix chain 'z' and resid 415 through 428 Processing helix chain 'z' and resid 429 through 431 No H-bonds generated for 'chain 'z' and resid 429 through 431' Processing helix chain 'z' and resid 438 through 445 Processing helix chain '1' and resid 61 through 70 Processing helix chain '1' and resid 97 through 101 Processing helix chain '1' and resid 102 through 109 Processing helix chain '1' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU 1 116 " --> pdb=" O GLU 1 112 " (cutoff:3.500A) Processing helix chain '2' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU 2 82 " --> pdb=" O ALA 2 78 " (cutoff:3.500A) Processing helix chain '2' and resid 86 through 104 Processing helix chain '2' and resid 105 through 106 No H-bonds generated for 'chain '2' and resid 105 through 106' Processing helix chain '2' and resid 107 through 110 Processing helix chain '2' and resid 120 through 131 Processing helix chain '2' and resid 133 through 136 Processing helix chain '2' and resid 137 through 144 Processing helix chain '2' and resid 168 through 186 Processing helix chain '2' and resid 195 through 199 Processing helix chain '2' and resid 202 through 209 Proline residue: 2 207 - end of helix Processing helix chain '2' and resid 211 through 216 Processing helix chain '2' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS 2 220 " --> pdb=" O GLU 2 217 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 217 through 220' Processing helix chain '2' and resid 221 through 228 Processing helix chain '2' and resid 232 through 234 No H-bonds generated for 'chain '2' and resid 232 through 234' Processing helix chain '2' and resid 268 through 272 Processing helix chain '2' and resid 277 through 293 Processing helix chain '2' and resid 332 through 342 Processing helix chain '2' and resid 373 through 388 Processing helix chain '2' and resid 388 through 410 removed outlier: 4.379A pdb=" N ILE 2 394 " --> pdb=" O PRO 2 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 2 408 " --> pdb=" O VAL 2 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 2 409 " --> pdb=" O LEU 2 405 " (cutoff:3.500A) Processing helix chain '2' and resid 415 through 428 Processing helix chain '2' and resid 429 through 431 No H-bonds generated for 'chain '2' and resid 429 through 431' Processing helix chain '2' and resid 438 through 445 Processing helix chain '3' and resid 61 through 70 Processing helix chain '3' and resid 97 through 101 Processing helix chain '3' and resid 102 through 109 Processing helix chain '3' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU 3 116 " --> pdb=" O GLU 3 112 " (cutoff:3.500A) Processing helix chain '4' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU 4 82 " --> pdb=" O ALA 4 78 " (cutoff:3.500A) Processing helix chain '4' and resid 86 through 104 Processing helix chain '4' and resid 105 through 106 No H-bonds generated for 'chain '4' and resid 105 through 106' Processing helix chain '4' and resid 107 through 110 Processing helix chain '4' and resid 120 through 131 Processing helix chain '4' and resid 133 through 136 Processing helix chain '4' and resid 137 through 144 Processing helix chain '4' and resid 168 through 186 Processing helix chain '4' and resid 195 through 199 Processing helix chain '4' and resid 202 through 209 Proline residue: 4 207 - end of helix Processing helix chain '4' and resid 211 through 216 Processing helix chain '4' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS 4 220 " --> pdb=" O GLU 4 217 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 217 through 220' Processing helix chain '4' and resid 221 through 228 Processing helix chain '4' and resid 232 through 234 No H-bonds generated for 'chain '4' and resid 232 through 234' Processing helix chain '4' and resid 268 through 272 Processing helix chain '4' and resid 277 through 293 Processing helix chain '4' and resid 332 through 342 Processing helix chain '4' and resid 373 through 388 Processing helix chain '4' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE 4 394 " --> pdb=" O PRO 4 390 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU 4 408 " --> pdb=" O VAL 4 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 4 409 " --> pdb=" O LEU 4 405 " (cutoff:3.500A) Processing helix chain '4' and resid 415 through 428 Processing helix chain '4' and resid 429 through 431 No H-bonds generated for 'chain '4' and resid 429 through 431' Processing helix chain '4' and resid 438 through 445 Processing helix chain '5' and resid 61 through 70 Processing helix chain '5' and resid 97 through 101 Processing helix chain '5' and resid 102 through 109 Processing helix chain '5' and resid 110 through 125 removed outlier: 4.543A pdb=" N LEU 5 116 " --> pdb=" O GLU 5 112 " (cutoff:3.500A) Processing helix chain '6' and resid 62 through 85 removed outlier: 3.767A pdb=" N GLU 6 82 " --> pdb=" O ALA 6 78 " (cutoff:3.500A) Processing helix chain '6' and resid 86 through 104 Processing helix chain '6' and resid 105 through 106 No H-bonds generated for 'chain '6' and resid 105 through 106' Processing helix chain '6' and resid 107 through 110 Processing helix chain '6' and resid 120 through 131 Processing helix chain '6' and resid 133 through 136 Processing helix chain '6' and resid 137 through 144 Processing helix chain '6' and resid 168 through 186 Processing helix chain '6' and resid 195 through 199 Processing helix chain '6' and resid 202 through 209 Proline residue: 6 207 - end of helix Processing helix chain '6' and resid 211 through 216 Processing helix chain '6' and resid 217 through 220 removed outlier: 5.910A pdb=" N LYS 6 220 " --> pdb=" O GLU 6 217 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 217 through 220' Processing helix chain '6' and resid 221 through 228 Processing helix chain '6' and resid 232 through 234 No H-bonds generated for 'chain '6' and resid 232 through 234' Processing helix chain '6' and resid 268 through 272 Processing helix chain '6' and resid 277 through 293 Processing helix chain '6' and resid 332 through 342 Processing helix chain '6' and resid 373 through 388 Processing helix chain '6' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE 6 394 " --> pdb=" O PRO 6 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 6 408 " --> pdb=" O VAL 6 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 6 409 " --> pdb=" O LEU 6 405 " (cutoff:3.500A) Processing helix chain '6' and resid 415 through 428 Processing helix chain '6' and resid 429 through 431 No H-bonds generated for 'chain '6' and resid 429 through 431' Processing helix chain '6' and resid 438 through 445 Processing helix chain '7' and resid 61 through 70 Processing helix chain '7' and resid 97 through 101 Processing helix chain '7' and resid 102 through 109 Processing helix chain '7' and resid 110 through 125 removed outlier: 4.542A pdb=" N LEU 7 116 " --> pdb=" O GLU 7 112 " (cutoff:3.500A) Processing helix chain '8' and resid 62 through 85 removed outlier: 3.766A pdb=" N GLU 8 82 " --> pdb=" O ALA 8 78 " (cutoff:3.500A) Processing helix chain '8' and resid 86 through 104 Processing helix chain '8' and resid 105 through 106 No H-bonds generated for 'chain '8' and resid 105 through 106' Processing helix chain '8' and resid 107 through 110 Processing helix chain '8' and resid 120 through 131 Processing helix chain '8' and resid 133 through 136 Processing helix chain '8' and resid 137 through 144 Processing helix chain '8' and resid 168 through 186 Processing helix chain '8' and resid 195 through 199 Processing helix chain '8' and resid 202 through 209 Proline residue: 8 207 - end of helix Processing helix chain '8' and resid 211 through 216 Processing helix chain '8' and resid 217 through 220 removed outlier: 5.911A pdb=" N LYS 8 220 " --> pdb=" O GLU 8 217 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 217 through 220' Processing helix chain '8' and resid 221 through 228 Processing helix chain '8' and resid 232 through 234 No H-bonds generated for 'chain '8' and resid 232 through 234' Processing helix chain '8' and resid 268 through 272 Processing helix chain '8' and resid 277 through 293 Processing helix chain '8' and resid 332 through 342 Processing helix chain '8' and resid 373 through 388 Processing helix chain '8' and resid 388 through 410 removed outlier: 4.378A pdb=" N ILE 8 394 " --> pdb=" O PRO 8 390 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU 8 408 " --> pdb=" O VAL 8 404 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLN 8 409 " --> pdb=" O LEU 8 405 " (cutoff:3.500A) Processing helix chain '8' and resid 415 through 428 Processing helix chain '8' and resid 429 through 431 No H-bonds generated for 'chain '8' and resid 429 through 431' Processing helix chain '8' and resid 438 through 445 Processing sheet with id= A, first strand: chain 'A' and resid 13 through 17 removed outlier: 6.544A pdb=" N ASN A 14 " --> pdb=" O PHE L 481 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N LEU L 483 " --> pdb=" O ASN A 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS A 16 " --> pdb=" O LEU L 483 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS A 33 " --> pdb=" O GLY B 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE B 159 " --> pdb=" O LYS A 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU A 35 " --> pdb=" O ILE B 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY B 161 " --> pdb=" O LEU A 35 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL A 37 " --> pdb=" O GLY B 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR B 163 " --> pdb=" O VAL A 37 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N SER B 192 " --> pdb=" O GLY B 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR B 163 " --> pdb=" O SER B 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE B 345 " --> pdb=" O LEU B 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU B 238 " --> pdb=" O ILE B 345 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 71 through 78 Processing sheet with id= D, first strand: chain 'B' and resid 243 through 244 Processing sheet with id= E, first strand: chain 'B' and resid 306 through 307 Processing sheet with id= F, first strand: chain 'B' and resid 314 through 316 Processing sheet with id= G, first strand: chain 'B' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG B 471 " --> pdb=" O ARG B 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA B 450 " --> pdb=" O SER B 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER B 469 " --> pdb=" O ALA B 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE B 452 " --> pdb=" O SER B 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER B 467 " --> pdb=" O ILE B 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL B 454 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN B 465 " --> pdb=" O VAL B 454 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 479 through 483 Processing sheet with id= I, first strand: chain 'C' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS C 33 " --> pdb=" O GLY D 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE D 159 " --> pdb=" O LYS C 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU C 35 " --> pdb=" O ILE D 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY D 161 " --> pdb=" O LEU C 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL C 37 " --> pdb=" O GLY D 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR D 163 " --> pdb=" O VAL C 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER D 192 " --> pdb=" O GLY D 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR D 163 " --> pdb=" O SER D 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE D 345 " --> pdb=" O LEU D 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU D 238 " --> pdb=" O ILE D 345 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'C' and resid 71 through 78 Processing sheet with id= K, first strand: chain 'D' and resid 243 through 244 Processing sheet with id= L, first strand: chain 'D' and resid 306 through 307 Processing sheet with id= M, first strand: chain 'D' and resid 314 through 316 Processing sheet with id= N, first strand: chain 'D' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG D 471 " --> pdb=" O ARG D 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA D 450 " --> pdb=" O SER D 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER D 469 " --> pdb=" O ALA D 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE D 452 " --> pdb=" O SER D 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER D 467 " --> pdb=" O ILE D 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL D 454 " --> pdb=" O GLN D 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN D 465 " --> pdb=" O VAL D 454 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'D' and resid 479 through 483 Processing sheet with id= P, first strand: chain 'E' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS E 33 " --> pdb=" O GLY F 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE F 159 " --> pdb=" O LYS E 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU E 35 " --> pdb=" O ILE F 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY F 161 " --> pdb=" O LEU E 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL E 37 " --> pdb=" O GLY F 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR F 163 " --> pdb=" O VAL E 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER F 192 " --> pdb=" O GLY F 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR F 163 " --> pdb=" O SER F 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE F 345 " --> pdb=" O LEU F 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU F 238 " --> pdb=" O ILE F 345 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'E' and resid 71 through 78 Processing sheet with id= R, first strand: chain 'F' and resid 243 through 244 Processing sheet with id= S, first strand: chain 'F' and resid 306 through 307 Processing sheet with id= T, first strand: chain 'F' and resid 314 through 316 Processing sheet with id= U, first strand: chain 'F' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG F 471 " --> pdb=" O ARG F 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA F 450 " --> pdb=" O SER F 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER F 469 " --> pdb=" O ALA F 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE F 452 " --> pdb=" O SER F 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER F 467 " --> pdb=" O ILE F 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL F 454 " --> pdb=" O GLN F 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN F 465 " --> pdb=" O VAL F 454 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'F' and resid 479 through 483 Processing sheet with id= W, first strand: chain 'G' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS G 33 " --> pdb=" O GLY H 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE H 159 " --> pdb=" O LYS G 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU G 35 " --> pdb=" O ILE H 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY H 161 " --> pdb=" O LEU G 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL G 37 " --> pdb=" O GLY H 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR H 163 " --> pdb=" O VAL G 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER H 192 " --> pdb=" O GLY H 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR H 163 " --> pdb=" O SER H 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE H 345 " --> pdb=" O LEU H 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU H 238 " --> pdb=" O ILE H 345 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'G' and resid 71 through 78 Processing sheet with id= Y, first strand: chain 'H' and resid 243 through 244 Processing sheet with id= Z, first strand: chain 'H' and resid 306 through 307 Processing sheet with id= AA, first strand: chain 'H' and resid 314 through 316 Processing sheet with id= AB, first strand: chain 'H' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG H 471 " --> pdb=" O ARG H 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA H 450 " --> pdb=" O SER H 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER H 469 " --> pdb=" O ALA H 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE H 452 " --> pdb=" O SER H 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER H 467 " --> pdb=" O ILE H 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL H 454 " --> pdb=" O GLN H 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN H 465 " --> pdb=" O VAL H 454 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'H' and resid 479 through 483 Processing sheet with id= AD, first strand: chain 'I' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS I 33 " --> pdb=" O GLY J 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE J 159 " --> pdb=" O LYS I 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU I 35 " --> pdb=" O ILE J 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY J 161 " --> pdb=" O LEU I 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL I 37 " --> pdb=" O GLY J 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR J 163 " --> pdb=" O VAL I 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER J 192 " --> pdb=" O GLY J 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR J 163 " --> pdb=" O SER J 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE J 345 " --> pdb=" O LEU J 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU J 238 " --> pdb=" O ILE J 345 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'I' and resid 71 through 78 Processing sheet with id= AF, first strand: chain 'J' and resid 243 through 244 Processing sheet with id= AG, first strand: chain 'J' and resid 306 through 307 Processing sheet with id= AH, first strand: chain 'J' and resid 314 through 316 Processing sheet with id= AI, first strand: chain 'J' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG J 471 " --> pdb=" O ARG J 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA J 450 " --> pdb=" O SER J 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER J 469 " --> pdb=" O ALA J 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE J 452 " --> pdb=" O SER J 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER J 467 " --> pdb=" O ILE J 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL J 454 " --> pdb=" O GLN J 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN J 465 " --> pdb=" O VAL J 454 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'J' and resid 479 through 483 Processing sheet with id= AK, first strand: chain 'K' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS K 33 " --> pdb=" O GLY L 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE L 159 " --> pdb=" O LYS K 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU K 35 " --> pdb=" O ILE L 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY L 161 " --> pdb=" O LEU K 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL K 37 " --> pdb=" O GLY L 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR L 163 " --> pdb=" O VAL K 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER L 192 " --> pdb=" O GLY L 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR L 163 " --> pdb=" O SER L 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE L 345 " --> pdb=" O LEU L 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU L 238 " --> pdb=" O ILE L 345 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'K' and resid 71 through 78 Processing sheet with id= AM, first strand: chain 'L' and resid 243 through 244 Processing sheet with id= AN, first strand: chain 'L' and resid 306 through 307 Processing sheet with id= AO, first strand: chain 'L' and resid 314 through 316 Processing sheet with id= AP, first strand: chain 'L' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG L 471 " --> pdb=" O ARG L 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA L 450 " --> pdb=" O SER L 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER L 469 " --> pdb=" O ALA L 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE L 452 " --> pdb=" O SER L 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER L 467 " --> pdb=" O ILE L 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL L 454 " --> pdb=" O GLN L 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN L 465 " --> pdb=" O VAL L 454 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N ASN M 14 " --> pdb=" O PHE X 481 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N LEU X 483 " --> pdb=" O ASN M 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS M 16 " --> pdb=" O LEU X 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU X 485 " --> pdb=" O LYS M 16 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'M' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS M 33 " --> pdb=" O GLY N 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE N 159 " --> pdb=" O LYS M 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU M 35 " --> pdb=" O ILE N 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY N 161 " --> pdb=" O LEU M 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL M 37 " --> pdb=" O GLY N 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR N 163 " --> pdb=" O VAL M 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER N 192 " --> pdb=" O GLY N 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR N 163 " --> pdb=" O SER N 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE N 345 " --> pdb=" O LEU N 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU N 238 " --> pdb=" O ILE N 345 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'M' and resid 71 through 78 Processing sheet with id= AS, first strand: chain 'N' and resid 243 through 244 Processing sheet with id= AT, first strand: chain 'N' and resid 306 through 307 Processing sheet with id= AU, first strand: chain 'N' and resid 314 through 316 Processing sheet with id= AV, first strand: chain 'N' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG N 471 " --> pdb=" O ARG N 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA N 450 " --> pdb=" O SER N 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER N 469 " --> pdb=" O ALA N 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE N 452 " --> pdb=" O SER N 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER N 467 " --> pdb=" O ILE N 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL N 454 " --> pdb=" O GLN N 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN N 465 " --> pdb=" O VAL N 454 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'O' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS O 33 " --> pdb=" O GLY P 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE P 159 " --> pdb=" O LYS O 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU O 35 " --> pdb=" O ILE P 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY P 161 " --> pdb=" O LEU O 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL O 37 " --> pdb=" O GLY P 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR P 163 " --> pdb=" O VAL O 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER P 192 " --> pdb=" O GLY P 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR P 163 " --> pdb=" O SER P 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE P 345 " --> pdb=" O LEU P 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU P 238 " --> pdb=" O ILE P 345 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'O' and resid 71 through 78 Processing sheet with id= AY, first strand: chain 'P' and resid 243 through 244 Processing sheet with id= AZ, first strand: chain 'P' and resid 306 through 307 Processing sheet with id= BA, first strand: chain 'P' and resid 314 through 316 Processing sheet with id= BB, first strand: chain 'P' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG P 471 " --> pdb=" O ARG P 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA P 450 " --> pdb=" O SER P 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER P 469 " --> pdb=" O ALA P 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE P 452 " --> pdb=" O SER P 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER P 467 " --> pdb=" O ILE P 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL P 454 " --> pdb=" O GLN P 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN P 465 " --> pdb=" O VAL P 454 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'Q' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS Q 33 " --> pdb=" O GLY R 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE R 159 " --> pdb=" O LYS Q 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU Q 35 " --> pdb=" O ILE R 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY R 161 " --> pdb=" O LEU Q 35 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL Q 37 " --> pdb=" O GLY R 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR R 163 " --> pdb=" O VAL Q 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER R 192 " --> pdb=" O GLY R 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR R 163 " --> pdb=" O SER R 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE R 345 " --> pdb=" O LEU R 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU R 238 " --> pdb=" O ILE R 345 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'Q' and resid 71 through 78 Processing sheet with id= BE, first strand: chain 'R' and resid 243 through 244 Processing sheet with id= BF, first strand: chain 'R' and resid 306 through 307 Processing sheet with id= BG, first strand: chain 'R' and resid 314 through 316 Processing sheet with id= BH, first strand: chain 'R' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG R 471 " --> pdb=" O ARG R 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA R 450 " --> pdb=" O SER R 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER R 469 " --> pdb=" O ALA R 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE R 452 " --> pdb=" O SER R 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER R 467 " --> pdb=" O ILE R 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL R 454 " --> pdb=" O GLN R 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN R 465 " --> pdb=" O VAL R 454 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'S' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS S 33 " --> pdb=" O GLY T 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE T 159 " --> pdb=" O LYS S 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU S 35 " --> pdb=" O ILE T 159 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLY T 161 " --> pdb=" O LEU S 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL S 37 " --> pdb=" O GLY T 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR T 163 " --> pdb=" O VAL S 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER T 192 " --> pdb=" O GLY T 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR T 163 " --> pdb=" O SER T 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE T 345 " --> pdb=" O LEU T 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU T 238 " --> pdb=" O ILE T 345 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'S' and resid 71 through 78 Processing sheet with id= BK, first strand: chain 'T' and resid 243 through 244 Processing sheet with id= BL, first strand: chain 'T' and resid 306 through 307 Processing sheet with id= BM, first strand: chain 'T' and resid 314 through 316 Processing sheet with id= BN, first strand: chain 'T' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG T 471 " --> pdb=" O ARG T 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA T 450 " --> pdb=" O SER T 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER T 469 " --> pdb=" O ALA T 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE T 452 " --> pdb=" O SER T 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER T 467 " --> pdb=" O ILE T 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL T 454 " --> pdb=" O GLN T 465 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N GLN T 465 " --> pdb=" O VAL T 454 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'U' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS U 33 " --> pdb=" O GLY V 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE V 159 " --> pdb=" O LYS U 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU U 35 " --> pdb=" O ILE V 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY V 161 " --> pdb=" O LEU U 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL U 37 " --> pdb=" O GLY V 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR V 163 " --> pdb=" O VAL U 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER V 192 " --> pdb=" O GLY V 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR V 163 " --> pdb=" O SER V 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE V 345 " --> pdb=" O LEU V 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU V 238 " --> pdb=" O ILE V 345 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'U' and resid 71 through 78 Processing sheet with id= BQ, first strand: chain 'V' and resid 243 through 244 Processing sheet with id= BR, first strand: chain 'V' and resid 306 through 307 Processing sheet with id= BS, first strand: chain 'V' and resid 314 through 316 Processing sheet with id= BT, first strand: chain 'V' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG V 471 " --> pdb=" O ARG V 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA V 450 " --> pdb=" O SER V 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER V 469 " --> pdb=" O ALA V 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE V 452 " --> pdb=" O SER V 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER V 467 " --> pdb=" O ILE V 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL V 454 " --> pdb=" O GLN V 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN V 465 " --> pdb=" O VAL V 454 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'W' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS W 33 " --> pdb=" O GLY X 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE X 159 " --> pdb=" O LYS W 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU W 35 " --> pdb=" O ILE X 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY X 161 " --> pdb=" O LEU W 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL W 37 " --> pdb=" O GLY X 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR X 163 " --> pdb=" O VAL W 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER X 192 " --> pdb=" O GLY X 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR X 163 " --> pdb=" O SER X 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE X 345 " --> pdb=" O LEU X 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU X 238 " --> pdb=" O ILE X 345 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'W' and resid 71 through 78 Processing sheet with id= BW, first strand: chain 'X' and resid 243 through 244 Processing sheet with id= BX, first strand: chain 'X' and resid 306 through 307 Processing sheet with id= BY, first strand: chain 'X' and resid 314 through 316 Processing sheet with id= BZ, first strand: chain 'X' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG X 471 " --> pdb=" O ARG X 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA X 450 " --> pdb=" O SER X 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER X 469 " --> pdb=" O ALA X 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE X 452 " --> pdb=" O SER X 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER X 467 " --> pdb=" O ILE X 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL X 454 " --> pdb=" O GLN X 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN X 465 " --> pdb=" O VAL X 454 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ASN Y 14 " --> pdb=" O PHE j 481 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N LEU j 483 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS Y 16 " --> pdb=" O LEU j 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU j 485 " --> pdb=" O LYS Y 16 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'Y' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS Y 33 " --> pdb=" O GLY Z 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE Z 159 " --> pdb=" O LYS Y 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU Y 35 " --> pdb=" O ILE Z 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY Z 161 " --> pdb=" O LEU Y 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL Y 37 " --> pdb=" O GLY Z 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR Z 163 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER Z 192 " --> pdb=" O GLY Z 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR Z 163 " --> pdb=" O SER Z 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE Z 345 " --> pdb=" O LEU Z 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU Z 238 " --> pdb=" O ILE Z 345 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'Y' and resid 71 through 78 Processing sheet with id= CC, first strand: chain 'Z' and resid 243 through 244 Processing sheet with id= CD, first strand: chain 'Z' and resid 306 through 307 Processing sheet with id= CE, first strand: chain 'Z' and resid 314 through 316 Processing sheet with id= CF, first strand: chain 'Z' and resid 447 through 456 removed outlier: 6.743A pdb=" N ARG Z 471 " --> pdb=" O ARG Z 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA Z 450 " --> pdb=" O SER Z 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER Z 469 " --> pdb=" O ALA Z 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE Z 452 " --> pdb=" O SER Z 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER Z 467 " --> pdb=" O ILE Z 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL Z 454 " --> pdb=" O GLN Z 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN Z 465 " --> pdb=" O VAL Z 454 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'a' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS a 33 " --> pdb=" O GLY b 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE b 159 " --> pdb=" O LYS a 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU a 35 " --> pdb=" O ILE b 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY b 161 " --> pdb=" O LEU a 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL a 37 " --> pdb=" O GLY b 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR b 163 " --> pdb=" O VAL a 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER b 192 " --> pdb=" O GLY b 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR b 163 " --> pdb=" O SER b 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE b 345 " --> pdb=" O LEU b 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU b 238 " --> pdb=" O ILE b 345 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'a' and resid 71 through 78 Processing sheet with id= CI, first strand: chain 'b' and resid 243 through 244 Processing sheet with id= CJ, first strand: chain 'b' and resid 306 through 307 Processing sheet with id= CK, first strand: chain 'b' and resid 314 through 316 Processing sheet with id= CL, first strand: chain 'b' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG b 471 " --> pdb=" O ARG b 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA b 450 " --> pdb=" O SER b 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER b 469 " --> pdb=" O ALA b 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE b 452 " --> pdb=" O SER b 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER b 467 " --> pdb=" O ILE b 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL b 454 " --> pdb=" O GLN b 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN b 465 " --> pdb=" O VAL b 454 " (cutoff:3.500A) Processing sheet with id= CM, first strand: chain 'c' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS c 33 " --> pdb=" O GLY d 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE d 159 " --> pdb=" O LYS c 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU c 35 " --> pdb=" O ILE d 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY d 161 " --> pdb=" O LEU c 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL c 37 " --> pdb=" O GLY d 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR d 163 " --> pdb=" O VAL c 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER d 192 " --> pdb=" O GLY d 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR d 163 " --> pdb=" O SER d 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE d 345 " --> pdb=" O LEU d 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU d 238 " --> pdb=" O ILE d 345 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'c' and resid 71 through 78 Processing sheet with id= CO, first strand: chain 'd' and resid 243 through 244 Processing sheet with id= CP, first strand: chain 'd' and resid 306 through 307 Processing sheet with id= CQ, first strand: chain 'd' and resid 314 through 316 Processing sheet with id= CR, first strand: chain 'd' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG d 471 " --> pdb=" O ARG d 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA d 450 " --> pdb=" O SER d 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER d 469 " --> pdb=" O ALA d 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE d 452 " --> pdb=" O SER d 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER d 467 " --> pdb=" O ILE d 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL d 454 " --> pdb=" O GLN d 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN d 465 " --> pdb=" O VAL d 454 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'e' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS e 33 " --> pdb=" O GLY f 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE f 159 " --> pdb=" O LYS e 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU e 35 " --> pdb=" O ILE f 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY f 161 " --> pdb=" O LEU e 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL e 37 " --> pdb=" O GLY f 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR f 163 " --> pdb=" O VAL e 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER f 192 " --> pdb=" O GLY f 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR f 163 " --> pdb=" O SER f 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE f 345 " --> pdb=" O LEU f 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU f 238 " --> pdb=" O ILE f 345 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'e' and resid 71 through 78 Processing sheet with id= CU, first strand: chain 'f' and resid 243 through 244 Processing sheet with id= CV, first strand: chain 'f' and resid 306 through 307 Processing sheet with id= CW, first strand: chain 'f' and resid 314 through 316 Processing sheet with id= CX, first strand: chain 'f' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG f 471 " --> pdb=" O ARG f 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA f 450 " --> pdb=" O SER f 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER f 469 " --> pdb=" O ALA f 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE f 452 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER f 467 " --> pdb=" O ILE f 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL f 454 " --> pdb=" O GLN f 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN f 465 " --> pdb=" O VAL f 454 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'g' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS g 33 " --> pdb=" O GLY h 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE h 159 " --> pdb=" O LYS g 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU g 35 " --> pdb=" O ILE h 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY h 161 " --> pdb=" O LEU g 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL g 37 " --> pdb=" O GLY h 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR h 163 " --> pdb=" O VAL g 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER h 192 " --> pdb=" O GLY h 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR h 163 " --> pdb=" O SER h 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE h 345 " --> pdb=" O LEU h 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU h 238 " --> pdb=" O ILE h 345 " (cutoff:3.500A) Processing sheet with id= CZ, first strand: chain 'g' and resid 71 through 78 Processing sheet with id= DA, first strand: chain 'h' and resid 243 through 244 Processing sheet with id= DB, first strand: chain 'h' and resid 306 through 307 Processing sheet with id= DC, first strand: chain 'h' and resid 314 through 316 Processing sheet with id= DD, first strand: chain 'h' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG h 471 " --> pdb=" O ARG h 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA h 450 " --> pdb=" O SER h 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER h 469 " --> pdb=" O ALA h 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE h 452 " --> pdb=" O SER h 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER h 467 " --> pdb=" O ILE h 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL h 454 " --> pdb=" O GLN h 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN h 465 " --> pdb=" O VAL h 454 " (cutoff:3.500A) Processing sheet with id= DE, first strand: chain 'i' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS i 33 " --> pdb=" O GLY j 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE j 159 " --> pdb=" O LYS i 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU i 35 " --> pdb=" O ILE j 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY j 161 " --> pdb=" O LEU i 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL i 37 " --> pdb=" O GLY j 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR j 163 " --> pdb=" O VAL i 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER j 192 " --> pdb=" O GLY j 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR j 163 " --> pdb=" O SER j 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE j 345 " --> pdb=" O LEU j 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU j 238 " --> pdb=" O ILE j 345 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'i' and resid 71 through 78 Processing sheet with id= DG, first strand: chain 'j' and resid 243 through 244 Processing sheet with id= DH, first strand: chain 'j' and resid 306 through 307 Processing sheet with id= DI, first strand: chain 'j' and resid 314 through 316 Processing sheet with id= DJ, first strand: chain 'j' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG j 471 " --> pdb=" O ARG j 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA j 450 " --> pdb=" O SER j 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER j 469 " --> pdb=" O ALA j 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE j 452 " --> pdb=" O SER j 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER j 467 " --> pdb=" O ILE j 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL j 454 " --> pdb=" O GLN j 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN j 465 " --> pdb=" O VAL j 454 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ASN k 14 " --> pdb=" O PHE v 481 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N LEU v 483 " --> pdb=" O ASN k 14 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N LYS k 16 " --> pdb=" O LEU v 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU v 485 " --> pdb=" O LYS k 16 " (cutoff:3.500A) Processing sheet with id= DK, first strand: chain 'k' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS k 33 " --> pdb=" O GLY l 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE l 159 " --> pdb=" O LYS k 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU k 35 " --> pdb=" O ILE l 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY l 161 " --> pdb=" O LEU k 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL k 37 " --> pdb=" O GLY l 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR l 163 " --> pdb=" O VAL k 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER l 192 " --> pdb=" O GLY l 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR l 163 " --> pdb=" O SER l 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE l 345 " --> pdb=" O LEU l 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU l 238 " --> pdb=" O ILE l 345 " (cutoff:3.500A) Processing sheet with id= DL, first strand: chain 'k' and resid 71 through 78 Processing sheet with id= DM, first strand: chain 'l' and resid 243 through 244 Processing sheet with id= DN, first strand: chain 'l' and resid 306 through 307 Processing sheet with id= DO, first strand: chain 'l' and resid 314 through 316 Processing sheet with id= DP, first strand: chain 'l' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG l 471 " --> pdb=" O ARG l 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA l 450 " --> pdb=" O SER l 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER l 469 " --> pdb=" O ALA l 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE l 452 " --> pdb=" O SER l 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER l 467 " --> pdb=" O ILE l 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL l 454 " --> pdb=" O GLN l 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN l 465 " --> pdb=" O VAL l 454 " (cutoff:3.500A) Processing sheet with id= DQ, first strand: chain 'm' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS m 33 " --> pdb=" O GLY n 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE n 159 " --> pdb=" O LYS m 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU m 35 " --> pdb=" O ILE n 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY n 161 " --> pdb=" O LEU m 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL m 37 " --> pdb=" O GLY n 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR n 163 " --> pdb=" O VAL m 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER n 192 " --> pdb=" O GLY n 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR n 163 " --> pdb=" O SER n 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE n 345 " --> pdb=" O LEU n 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU n 238 " --> pdb=" O ILE n 345 " (cutoff:3.500A) Processing sheet with id= DR, first strand: chain 'm' and resid 71 through 78 Processing sheet with id= DS, first strand: chain 'n' and resid 243 through 244 Processing sheet with id= DT, first strand: chain 'n' and resid 306 through 307 Processing sheet with id= DU, first strand: chain 'n' and resid 314 through 316 Processing sheet with id= DV, first strand: chain 'n' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG n 471 " --> pdb=" O ARG n 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA n 450 " --> pdb=" O SER n 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER n 469 " --> pdb=" O ALA n 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE n 452 " --> pdb=" O SER n 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER n 467 " --> pdb=" O ILE n 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL n 454 " --> pdb=" O GLN n 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN n 465 " --> pdb=" O VAL n 454 " (cutoff:3.500A) Processing sheet with id= DW, first strand: chain 'o' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS o 33 " --> pdb=" O GLY p 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE p 159 " --> pdb=" O LYS o 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU o 35 " --> pdb=" O ILE p 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY p 161 " --> pdb=" O LEU o 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL o 37 " --> pdb=" O GLY p 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR p 163 " --> pdb=" O VAL o 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER p 192 " --> pdb=" O GLY p 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR p 163 " --> pdb=" O SER p 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE p 345 " --> pdb=" O LEU p 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU p 238 " --> pdb=" O ILE p 345 " (cutoff:3.500A) Processing sheet with id= DX, first strand: chain 'o' and resid 71 through 78 Processing sheet with id= DY, first strand: chain 'p' and resid 243 through 244 Processing sheet with id= DZ, first strand: chain 'p' and resid 306 through 307 Processing sheet with id= EA, first strand: chain 'p' and resid 314 through 316 Processing sheet with id= EB, first strand: chain 'p' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG p 471 " --> pdb=" O ARG p 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA p 450 " --> pdb=" O SER p 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER p 469 " --> pdb=" O ALA p 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE p 452 " --> pdb=" O SER p 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER p 467 " --> pdb=" O ILE p 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL p 454 " --> pdb=" O GLN p 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN p 465 " --> pdb=" O VAL p 454 " (cutoff:3.500A) Processing sheet with id= EC, first strand: chain 'q' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS q 33 " --> pdb=" O GLY r 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE r 159 " --> pdb=" O LYS q 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU q 35 " --> pdb=" O ILE r 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY r 161 " --> pdb=" O LEU q 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL q 37 " --> pdb=" O GLY r 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR r 163 " --> pdb=" O VAL q 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER r 192 " --> pdb=" O GLY r 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR r 163 " --> pdb=" O SER r 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE r 345 " --> pdb=" O LEU r 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU r 238 " --> pdb=" O ILE r 345 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'q' and resid 71 through 78 Processing sheet with id= EE, first strand: chain 'r' and resid 243 through 244 Processing sheet with id= EF, first strand: chain 'r' and resid 306 through 307 Processing sheet with id= EG, first strand: chain 'r' and resid 314 through 316 Processing sheet with id= EH, first strand: chain 'r' and resid 447 through 456 removed outlier: 6.743A pdb=" N ARG r 471 " --> pdb=" O ARG r 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA r 450 " --> pdb=" O SER r 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER r 469 " --> pdb=" O ALA r 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE r 452 " --> pdb=" O SER r 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER r 467 " --> pdb=" O ILE r 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL r 454 " --> pdb=" O GLN r 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN r 465 " --> pdb=" O VAL r 454 " (cutoff:3.500A) Processing sheet with id= EI, first strand: chain 's' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS s 33 " --> pdb=" O GLY t 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE t 159 " --> pdb=" O LYS s 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU s 35 " --> pdb=" O ILE t 159 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLY t 161 " --> pdb=" O LEU s 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL s 37 " --> pdb=" O GLY t 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR t 163 " --> pdb=" O VAL s 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER t 192 " --> pdb=" O GLY t 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR t 163 " --> pdb=" O SER t 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE t 345 " --> pdb=" O LEU t 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU t 238 " --> pdb=" O ILE t 345 " (cutoff:3.500A) Processing sheet with id= EJ, first strand: chain 's' and resid 71 through 78 Processing sheet with id= EK, first strand: chain 't' and resid 243 through 244 Processing sheet with id= EL, first strand: chain 't' and resid 306 through 307 Processing sheet with id= EM, first strand: chain 't' and resid 314 through 316 Processing sheet with id= EN, first strand: chain 't' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG t 471 " --> pdb=" O ARG t 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA t 450 " --> pdb=" O SER t 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER t 469 " --> pdb=" O ALA t 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE t 452 " --> pdb=" O SER t 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER t 467 " --> pdb=" O ILE t 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL t 454 " --> pdb=" O GLN t 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN t 465 " --> pdb=" O VAL t 454 " (cutoff:3.500A) Processing sheet with id= EO, first strand: chain 'u' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS u 33 " --> pdb=" O GLY v 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE v 159 " --> pdb=" O LYS u 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU u 35 " --> pdb=" O ILE v 159 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N GLY v 161 " --> pdb=" O LEU u 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL u 37 " --> pdb=" O GLY v 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR v 163 " --> pdb=" O VAL u 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER v 192 " --> pdb=" O GLY v 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR v 163 " --> pdb=" O SER v 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE v 345 " --> pdb=" O LEU v 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU v 238 " --> pdb=" O ILE v 345 " (cutoff:3.500A) Processing sheet with id= EP, first strand: chain 'u' and resid 71 through 78 Processing sheet with id= EQ, first strand: chain 'v' and resid 243 through 244 Processing sheet with id= ER, first strand: chain 'v' and resid 306 through 307 Processing sheet with id= ES, first strand: chain 'v' and resid 314 through 316 Processing sheet with id= ET, first strand: chain 'v' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG v 471 " --> pdb=" O ARG v 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA v 450 " --> pdb=" O SER v 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER v 469 " --> pdb=" O ALA v 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE v 452 " --> pdb=" O SER v 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER v 467 " --> pdb=" O ILE v 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL v 454 " --> pdb=" O GLN v 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN v 465 " --> pdb=" O VAL v 454 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N ASN w 14 " --> pdb=" O PHE 8 481 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N LEU 8 483 " --> pdb=" O ASN w 14 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N LYS w 16 " --> pdb=" O LEU 8 483 " (cutoff:3.500A) removed outlier: 8.638A pdb=" N LEU 8 485 " --> pdb=" O LYS w 16 " (cutoff:3.500A) Processing sheet with id= EU, first strand: chain 'w' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS w 33 " --> pdb=" O GLY x 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE x 159 " --> pdb=" O LYS w 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU w 35 " --> pdb=" O ILE x 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY x 161 " --> pdb=" O LEU w 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL w 37 " --> pdb=" O GLY x 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR x 163 " --> pdb=" O VAL w 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER x 192 " --> pdb=" O GLY x 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR x 163 " --> pdb=" O SER x 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE x 345 " --> pdb=" O LEU x 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU x 238 " --> pdb=" O ILE x 345 " (cutoff:3.500A) Processing sheet with id= EV, first strand: chain 'w' and resid 71 through 78 Processing sheet with id= EW, first strand: chain 'x' and resid 243 through 244 Processing sheet with id= EX, first strand: chain 'x' and resid 306 through 307 Processing sheet with id= EY, first strand: chain 'x' and resid 314 through 316 Processing sheet with id= EZ, first strand: chain 'x' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG x 471 " --> pdb=" O ARG x 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA x 450 " --> pdb=" O SER x 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER x 469 " --> pdb=" O ALA x 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE x 452 " --> pdb=" O SER x 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER x 467 " --> pdb=" O ILE x 452 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N VAL x 454 " --> pdb=" O GLN x 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN x 465 " --> pdb=" O VAL x 454 " (cutoff:3.500A) Processing sheet with id= FA, first strand: chain 'y' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS y 33 " --> pdb=" O GLY z 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE z 159 " --> pdb=" O LYS y 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU y 35 " --> pdb=" O ILE z 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY z 161 " --> pdb=" O LEU y 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL y 37 " --> pdb=" O GLY z 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR z 163 " --> pdb=" O VAL y 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER z 192 " --> pdb=" O GLY z 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR z 163 " --> pdb=" O SER z 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE z 345 " --> pdb=" O LEU z 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU z 238 " --> pdb=" O ILE z 345 " (cutoff:3.500A) Processing sheet with id= FB, first strand: chain 'y' and resid 71 through 78 Processing sheet with id= FC, first strand: chain 'z' and resid 243 through 244 Processing sheet with id= FD, first strand: chain 'z' and resid 306 through 307 Processing sheet with id= FE, first strand: chain 'z' and resid 314 through 316 Processing sheet with id= FF, first strand: chain 'z' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG z 471 " --> pdb=" O ARG z 448 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ALA z 450 " --> pdb=" O SER z 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER z 469 " --> pdb=" O ALA z 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE z 452 " --> pdb=" O SER z 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER z 467 " --> pdb=" O ILE z 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL z 454 " --> pdb=" O GLN z 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN z 465 " --> pdb=" O VAL z 454 " (cutoff:3.500A) Processing sheet with id= FG, first strand: chain '1' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS 1 33 " --> pdb=" O GLY 2 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE 2 159 " --> pdb=" O LYS 1 33 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N LEU 1 35 " --> pdb=" O ILE 2 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 2 161 " --> pdb=" O LEU 1 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL 1 37 " --> pdb=" O GLY 2 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR 2 163 " --> pdb=" O VAL 1 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER 2 192 " --> pdb=" O GLY 2 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR 2 163 " --> pdb=" O SER 2 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE 2 345 " --> pdb=" O LEU 2 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU 2 238 " --> pdb=" O ILE 2 345 " (cutoff:3.500A) Processing sheet with id= FH, first strand: chain '1' and resid 71 through 78 Processing sheet with id= FI, first strand: chain '2' and resid 243 through 244 Processing sheet with id= FJ, first strand: chain '2' and resid 306 through 307 Processing sheet with id= FK, first strand: chain '2' and resid 314 through 316 Processing sheet with id= FL, first strand: chain '2' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG 2 471 " --> pdb=" O ARG 2 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 2 450 " --> pdb=" O SER 2 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER 2 469 " --> pdb=" O ALA 2 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE 2 452 " --> pdb=" O SER 2 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER 2 467 " --> pdb=" O ILE 2 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL 2 454 " --> pdb=" O GLN 2 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN 2 465 " --> pdb=" O VAL 2 454 " (cutoff:3.500A) Processing sheet with id= FM, first strand: chain '3' and resid 55 through 56 removed outlier: 6.693A pdb=" N LYS 3 33 " --> pdb=" O GLY 4 157 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ILE 4 159 " --> pdb=" O LYS 3 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU 3 35 " --> pdb=" O ILE 4 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 4 161 " --> pdb=" O LEU 3 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL 3 37 " --> pdb=" O GLY 4 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR 4 163 " --> pdb=" O VAL 3 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER 4 192 " --> pdb=" O GLY 4 161 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR 4 163 " --> pdb=" O SER 4 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE 4 345 " --> pdb=" O LEU 4 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU 4 238 " --> pdb=" O ILE 4 345 " (cutoff:3.500A) Processing sheet with id= FN, first strand: chain '3' and resid 71 through 78 Processing sheet with id= FO, first strand: chain '4' and resid 243 through 244 Processing sheet with id= FP, first strand: chain '4' and resid 306 through 307 Processing sheet with id= FQ, first strand: chain '4' and resid 314 through 316 Processing sheet with id= FR, first strand: chain '4' and resid 447 through 456 removed outlier: 6.745A pdb=" N ARG 4 471 " --> pdb=" O ARG 4 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 4 450 " --> pdb=" O SER 4 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER 4 469 " --> pdb=" O ALA 4 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE 4 452 " --> pdb=" O SER 4 467 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N SER 4 467 " --> pdb=" O ILE 4 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL 4 454 " --> pdb=" O GLN 4 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN 4 465 " --> pdb=" O VAL 4 454 " (cutoff:3.500A) Processing sheet with id= FS, first strand: chain '5' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS 5 33 " --> pdb=" O GLY 6 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE 6 159 " --> pdb=" O LYS 5 33 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LEU 5 35 " --> pdb=" O ILE 6 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 6 161 " --> pdb=" O LEU 5 35 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N VAL 5 37 " --> pdb=" O GLY 6 161 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N TYR 6 163 " --> pdb=" O VAL 5 37 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N SER 6 192 " --> pdb=" O GLY 6 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR 6 163 " --> pdb=" O SER 6 192 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE 6 345 " --> pdb=" O LEU 6 236 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU 6 238 " --> pdb=" O ILE 6 345 " (cutoff:3.500A) Processing sheet with id= FT, first strand: chain '5' and resid 71 through 78 Processing sheet with id= FU, first strand: chain '6' and resid 243 through 244 Processing sheet with id= FV, first strand: chain '6' and resid 306 through 307 Processing sheet with id= FW, first strand: chain '6' and resid 314 through 316 Processing sheet with id= FX, first strand: chain '6' and resid 447 through 456 removed outlier: 6.744A pdb=" N ARG 6 471 " --> pdb=" O ARG 6 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 6 450 " --> pdb=" O SER 6 469 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N SER 6 469 " --> pdb=" O ALA 6 450 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE 6 452 " --> pdb=" O SER 6 467 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N SER 6 467 " --> pdb=" O ILE 6 452 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL 6 454 " --> pdb=" O GLN 6 465 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N GLN 6 465 " --> pdb=" O VAL 6 454 " (cutoff:3.500A) Processing sheet with id= FY, first strand: chain '7' and resid 55 through 56 removed outlier: 6.692A pdb=" N LYS 7 33 " --> pdb=" O GLY 8 157 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N ILE 8 159 " --> pdb=" O LYS 7 33 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU 7 35 " --> pdb=" O ILE 8 159 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N GLY 8 161 " --> pdb=" O LEU 7 35 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N VAL 7 37 " --> pdb=" O GLY 8 161 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N TYR 8 163 " --> pdb=" O VAL 7 37 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N SER 8 192 " --> pdb=" O GLY 8 161 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N TYR 8 163 " --> pdb=" O SER 8 192 " (cutoff:3.500A) removed outlier: 8.339A pdb=" N ILE 8 345 " --> pdb=" O LEU 8 236 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU 8 238 " --> pdb=" O ILE 8 345 " (cutoff:3.500A) Processing sheet with id= FZ, first strand: chain '7' and resid 71 through 78 Processing sheet with id= GA, first strand: chain '8' and resid 243 through 244 Processing sheet with id= GB, first strand: chain '8' and resid 306 through 307 Processing sheet with id= GC, first strand: chain '8' and resid 314 through 316 Processing sheet with id= GD, first strand: chain '8' and resid 447 through 456 removed outlier: 6.743A pdb=" N ARG 8 471 " --> pdb=" O ARG 8 448 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ALA 8 450 " --> pdb=" O SER 8 469 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N SER 8 469 " --> pdb=" O ALA 8 450 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE 8 452 " --> pdb=" O SER 8 467 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N SER 8 467 " --> pdb=" O ILE 8 452 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N VAL 8 454 " --> pdb=" O GLN 8 465 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN 8 465 " --> pdb=" O VAL 8 454 " (cutoff:3.500A) 5974 hydrogen bonds defined for protein. 16662 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 68.35 Time building geometry restraints manager: 41.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 28144 1.32 - 1.44: 30261 1.44 - 1.56: 76715 1.56 - 1.68: 0 1.68 - 1.80: 810 Bond restraints: 135930 Sorted by residual: bond pdb=" NE ARG N 350 " pdb=" CZ ARG N 350 " ideal model delta sigma weight residual 1.326 1.355 -0.029 1.10e-02 8.26e+03 6.74e+00 bond pdb=" NE ARG n 350 " pdb=" CZ ARG n 350 " ideal model delta sigma weight residual 1.326 1.355 -0.029 1.10e-02 8.26e+03 6.73e+00 bond pdb=" NE ARG h 350 " pdb=" CZ ARG h 350 " ideal model delta sigma weight residual 1.326 1.354 -0.028 1.10e-02 8.26e+03 6.54e+00 bond pdb=" NE ARG p 350 " pdb=" CZ ARG p 350 " ideal model delta sigma weight residual 1.326 1.354 -0.028 1.10e-02 8.26e+03 6.50e+00 bond pdb=" NE ARG L 350 " pdb=" CZ ARG L 350 " ideal model delta sigma weight residual 1.326 1.354 -0.028 1.10e-02 8.26e+03 6.49e+00 ... (remaining 135925 not shown) Histogram of bond angle deviations from ideal: 99.02 - 105.99: 3359 105.99 - 112.96: 70756 112.96 - 119.93: 47076 119.93 - 126.91: 61887 126.91 - 133.88: 942 Bond angle restraints: 184020 Sorted by residual: angle pdb=" C VAL Q 110 " pdb=" N PRO Q 111 " pdb=" CA PRO Q 111 " ideal model delta sigma weight residual 119.32 126.28 -6.96 1.14e+00 7.69e-01 3.72e+01 angle pdb=" C VAL W 110 " pdb=" N PRO W 111 " pdb=" CA PRO W 111 " ideal model delta sigma weight residual 119.32 126.26 -6.94 1.14e+00 7.69e-01 3.71e+01 angle pdb=" C VAL g 110 " pdb=" N PRO g 111 " pdb=" CA PRO g 111 " ideal model delta sigma weight residual 119.32 126.26 -6.94 1.14e+00 7.69e-01 3.70e+01 angle pdb=" C VAL 3 110 " pdb=" N PRO 3 111 " pdb=" CA PRO 3 111 " ideal model delta sigma weight residual 119.32 126.25 -6.93 1.14e+00 7.69e-01 3.69e+01 angle pdb=" C VAL i 110 " pdb=" N PRO i 111 " pdb=" CA PRO i 111 " ideal model delta sigma weight residual 119.32 126.24 -6.92 1.14e+00 7.69e-01 3.69e+01 ... (remaining 184015 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.04: 78772 15.04 - 30.09: 2378 30.09 - 45.13: 750 45.13 - 60.17: 510 60.17 - 75.22: 210 Dihedral angle restraints: 82620 sinusoidal: 33870 harmonic: 48750 Sorted by residual: dihedral pdb=" CA ASP H 250 " pdb=" CB ASP H 250 " pdb=" CG ASP H 250 " pdb=" OD1 ASP H 250 " ideal model delta sinusoidal sigma weight residual -30.00 -87.85 57.85 1 2.00e+01 2.50e-03 1.12e+01 dihedral pdb=" CA ASP Z 250 " pdb=" CB ASP Z 250 " pdb=" CG ASP Z 250 " pdb=" OD1 ASP Z 250 " ideal model delta sinusoidal sigma weight residual -30.00 -87.85 57.85 1 2.00e+01 2.50e-03 1.12e+01 dihedral pdb=" CA ASP d 250 " pdb=" CB ASP d 250 " pdb=" CG ASP d 250 " pdb=" OD1 ASP d 250 " ideal model delta sinusoidal sigma weight residual -30.00 -87.85 57.85 1 2.00e+01 2.50e-03 1.12e+01 ... (remaining 82617 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 10430 0.042 - 0.085: 6158 0.085 - 0.127: 3048 0.127 - 0.170: 284 0.170 - 0.212: 30 Chirality restraints: 19950 Sorted by residual: chirality pdb=" CA PHE 6 359 " pdb=" N PHE 6 359 " pdb=" C PHE 6 359 " pdb=" CB PHE 6 359 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.13e+00 chirality pdb=" CA PHE T 359 " pdb=" N PHE T 359 " pdb=" C PHE T 359 " pdb=" CB PHE T 359 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.12e+00 chirality pdb=" CA PHE 4 359 " pdb=" N PHE 4 359 " pdb=" C PHE 4 359 " pdb=" CB PHE 4 359 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.12e+00 ... (remaining 19947 not shown) Planarity restraints: 24180 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS x 295 " 0.091 5.00e-02 4.00e+02 1.45e-01 3.37e+01 pdb=" N PRO x 296 " -0.251 5.00e-02 4.00e+02 pdb=" CA PRO x 296 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO x 296 " 0.077 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS r 295 " 0.091 5.00e-02 4.00e+02 1.45e-01 3.37e+01 pdb=" N PRO r 296 " -0.251 5.00e-02 4.00e+02 pdb=" CA PRO r 296 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO r 296 " 0.077 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS 6 295 " 0.091 5.00e-02 4.00e+02 1.45e-01 3.37e+01 pdb=" N PRO 6 296 " -0.251 5.00e-02 4.00e+02 pdb=" CA PRO 6 296 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO 6 296 " 0.077 5.00e-02 4.00e+02 ... (remaining 24177 not shown) Histogram of nonbonded interaction distances: 2.37 - 2.87: 50412 2.87 - 3.38: 127596 3.38 - 3.89: 227849 3.89 - 4.39: 267368 4.39 - 4.90: 432577 Nonbonded interactions: 1105802 Sorted by model distance: nonbonded pdb=" N GLU x 196 " pdb=" OE1 GLU x 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU B 196 " pdb=" OE1 GLU B 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU P 196 " pdb=" OE1 GLU P 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU F 196 " pdb=" OE1 GLU F 196 " model vdw 2.365 2.520 nonbonded pdb=" N GLU X 196 " pdb=" OE1 GLU X 196 " model vdw 2.365 2.520 ... (remaining 1105797 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'q' selection = chain 's' selection = chain 'u' selection = chain 'w' selection = chain 'y' } ncs_group { reference = chain '2' selection = chain '4' selection = chain '6' selection = chain '8' selection = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' selection = chain 'f' selection = chain 'h' selection = chain 'j' selection = chain 'l' selection = chain 'n' selection = chain 'p' selection = chain 'r' selection = chain 't' selection = chain 'v' selection = chain 'x' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.880 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 20.900 Check model and map are aligned: 1.400 Set scattering table: 0.860 Process input model: 272.350 Find NCS groups from input model: 7.220 Set up NCS constraints: 1.690 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 309.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6434 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.045 135930 Z= 0.718 Angle : 1.341 12.366 184020 Z= 0.879 Chirality : 0.058 0.212 19950 Planarity : 0.012 0.145 24180 Dihedral : 10.861 75.216 51060 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 1.99 Ramachandran Plot: Outliers : 0.72 % Allowed : 3.62 % Favored : 95.66 % Rotamer: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.80 (0.06), residues: 16590 helix: -0.72 (0.05), residues: 6540 sheet: 0.28 (0.14), residues: 1380 loop : -0.38 (0.07), residues: 8670 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP P 413 HIS 0.003 0.001 HIS T 271 PHE 0.007 0.002 PHE n 151 TYR 0.015 0.003 TYR F 272 ARG 0.004 0.001 ARG z 350 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5428 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5428 time to evaluate : 10.689 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 120 THR cc_start: 0.6680 (p) cc_final: 0.6324 (t) REVERT: B 127 ASP cc_start: 0.8021 (t70) cc_final: 0.7480 (t0) REVERT: B 221 TYR cc_start: 0.8362 (m-80) cc_final: 0.7662 (m-80) REVERT: B 377 LYS cc_start: 0.8465 (mmmt) cc_final: 0.8079 (mmmt) REVERT: C 51 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7645 (mm-30) REVERT: D 120 THR cc_start: 0.7321 (p) cc_final: 0.7107 (t) REVERT: D 234 ARG cc_start: 0.7380 (mtm-85) cc_final: 0.6941 (mtm180) REVERT: D 377 LYS cc_start: 0.7168 (mmmt) cc_final: 0.6560 (tmtt) REVERT: D 414 LYS cc_start: 0.7337 (mmtp) cc_final: 0.6889 (mttm) REVERT: D 417 GLN cc_start: 0.6794 (pm20) cc_final: 0.6501 (pm20) REVERT: D 452 ILE cc_start: 0.7744 (mt) cc_final: 0.7411 (mm) REVERT: F 460 ASN cc_start: 0.7103 (t0) cc_final: 0.6804 (t0) REVERT: F 463 TRP cc_start: 0.6668 (m100) cc_final: 0.5853 (m100) REVERT: H 123 GLU cc_start: 0.7308 (pt0) cc_final: 0.5675 (mt-10) REVERT: H 169 THR cc_start: 0.7559 (m) cc_final: 0.7343 (m) REVERT: J 378 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7282 (mt-10) REVERT: L 134 THR cc_start: 0.7678 (p) cc_final: 0.7432 (t) REVERT: L 142 HIS cc_start: 0.7221 (m-70) cc_final: 0.6851 (m170) REVERT: M 61 ASN cc_start: 0.6290 (p0) cc_final: 0.6051 (p0) REVERT: M 97 SER cc_start: 0.8094 (p) cc_final: 0.6773 (m) REVERT: N 80 MET cc_start: 0.5809 (tpp) cc_final: 0.5570 (tpp) REVERT: N 127 ASP cc_start: 0.7819 (t70) cc_final: 0.7512 (t70) REVERT: N 130 PHE cc_start: 0.7737 (t80) cc_final: 0.7165 (t80) REVERT: N 212 LEU cc_start: 0.8735 (mt) cc_final: 0.8273 (mp) REVERT: N 287 ASP cc_start: 0.7078 (m-30) cc_final: 0.6844 (m-30) REVERT: N 302 GLN cc_start: 0.6489 (mm-40) cc_final: 0.6261 (mm-40) REVERT: N 349 MET cc_start: 0.7700 (tpt) cc_final: 0.7139 (tpt) REVERT: O 56 THR cc_start: 0.7551 (m) cc_final: 0.7333 (t) REVERT: O 73 ILE cc_start: 0.8275 (mt) cc_final: 0.8065 (mm) REVERT: O 88 GLU cc_start: 0.6507 (mt-10) cc_final: 0.6118 (mm-30) REVERT: P 111 ASN cc_start: 0.7762 (m-40) cc_final: 0.7326 (m-40) REVERT: P 127 ASP cc_start: 0.8133 (t70) cc_final: 0.7848 (t0) REVERT: P 208 ASN cc_start: 0.7990 (m-40) cc_final: 0.6938 (m-40) REVERT: P 302 GLN cc_start: 0.6885 (mm-40) cc_final: 0.6541 (mm-40) REVERT: P 327 THR cc_start: 0.7450 (p) cc_final: 0.7233 (p) REVERT: P 362 ASN cc_start: 0.7995 (m-40) cc_final: 0.7778 (m110) REVERT: P 485 LEU cc_start: 0.7785 (mt) cc_final: 0.7275 (mt) REVERT: Q 66 MET cc_start: 0.7745 (mtp) cc_final: 0.7368 (mtm) REVERT: Q 93 LEU cc_start: 0.8516 (mt) cc_final: 0.8261 (mm) REVERT: R 120 THR cc_start: 0.8678 (p) cc_final: 0.8467 (t) REVERT: R 204 GLU cc_start: 0.6634 (mt-10) cc_final: 0.6320 (mt-10) REVERT: R 269 HIS cc_start: 0.5934 (p-80) cc_final: 0.4401 (p90) REVERT: R 272 TYR cc_start: 0.6800 (m-80) cc_final: 0.5842 (m-80) REVERT: R 417 GLN cc_start: 0.6462 (pm20) cc_final: 0.5995 (pm20) REVERT: R 465 GLN cc_start: 0.7215 (tp40) cc_final: 0.6782 (tp-100) REVERT: S 61 ASN cc_start: 0.7493 (p0) cc_final: 0.7170 (p0) REVERT: S 77 VAL cc_start: 0.5558 (m) cc_final: 0.4812 (p) REVERT: T 79 GLN cc_start: 0.6531 (tp40) cc_final: 0.6277 (tp40) REVERT: T 123 GLU cc_start: 0.7511 (pt0) cc_final: 0.7294 (pt0) REVERT: T 202 SER cc_start: 0.6767 (p) cc_final: 0.5414 (t) REVERT: T 204 GLU cc_start: 0.6093 (mt-10) cc_final: 0.5534 (tt0) REVERT: T 222 THR cc_start: 0.7118 (m) cc_final: 0.6868 (m) REVERT: T 283 THR cc_start: 0.8139 (p) cc_final: 0.7631 (p) REVERT: T 419 LEU cc_start: 0.7378 (mt) cc_final: 0.6953 (mt) REVERT: U 14 ASN cc_start: 0.6734 (m-40) cc_final: 0.6426 (m-40) REVERT: U 43 HIS cc_start: 0.6613 (p90) cc_final: 0.6397 (p-80) REVERT: U 61 ASN cc_start: 0.7904 (p0) cc_final: 0.7649 (p0) REVERT: U 74 THR cc_start: 0.7437 (m) cc_final: 0.7235 (t) REVERT: U 79 ASN cc_start: 0.4401 (t0) cc_final: 0.4024 (t0) REVERT: U 93 LEU cc_start: 0.8169 (mt) cc_final: 0.7637 (mp) REVERT: U 94 ASN cc_start: 0.8038 (m-40) cc_final: 0.7587 (m110) REVERT: V 80 MET cc_start: 0.6179 (tpp) cc_final: 0.5708 (tpp) REVERT: V 110 GLU cc_start: 0.5808 (mm-30) cc_final: 0.5587 (mm-30) REVERT: V 121 LYS cc_start: 0.7029 (mtmt) cc_final: 0.6686 (mtpt) REVERT: V 178 MET cc_start: 0.6203 (mmm) cc_final: 0.5879 (mmm) REVERT: V 329 VAL cc_start: 0.7503 (m) cc_final: 0.7273 (p) REVERT: V 342 GLU cc_start: 0.6857 (mm-30) cc_final: 0.6407 (mm-30) REVERT: V 378 GLU cc_start: 0.7407 (mt-10) cc_final: 0.7091 (mt-10) REVERT: W 15 ILE cc_start: 0.7258 (mt) cc_final: 0.6969 (mt) REVERT: W 71 LEU cc_start: 0.8437 (mt) cc_final: 0.8223 (mp) REVERT: W 79 ASN cc_start: 0.4058 (t0) cc_final: 0.3690 (t0) REVERT: X 80 MET cc_start: 0.5836 (tpp) cc_final: 0.5215 (tpp) REVERT: X 418 ASP cc_start: 0.7433 (m-30) cc_final: 0.7182 (m-30) REVERT: X 424 ASN cc_start: 0.7271 (m-40) cc_final: 0.6888 (m110) REVERT: X 436 ASN cc_start: 0.7427 (t0) cc_final: 0.6924 (t0) REVERT: Y 101 PHE cc_start: 0.7551 (m-80) cc_final: 0.7187 (m-80) REVERT: Z 81 ASP cc_start: 0.6454 (m-30) cc_final: 0.5857 (m-30) REVERT: Z 127 ASP cc_start: 0.7795 (t70) cc_final: 0.7394 (t70) REVERT: Z 212 LEU cc_start: 0.8464 (mt) cc_final: 0.7886 (mp) REVERT: Z 231 GLU cc_start: 0.7339 (mm-30) cc_final: 0.6733 (mm-30) REVERT: Z 349 MET cc_start: 0.7714 (tpt) cc_final: 0.7165 (tpt) REVERT: Z 354 ASP cc_start: 0.6170 (p0) cc_final: 0.5910 (p0) REVERT: Z 401 TYR cc_start: 0.7347 (m-80) cc_final: 0.6613 (m-10) REVERT: Z 418 ASP cc_start: 0.6765 (m-30) cc_final: 0.6541 (m-30) REVERT: a 73 ILE cc_start: 0.7658 (mt) cc_final: 0.7313 (mm) REVERT: a 104 ASP cc_start: 0.6681 (m-30) cc_final: 0.6327 (m-30) REVERT: b 82 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7651 (mm-30) REVERT: b 90 GLN cc_start: 0.8048 (mt0) cc_final: 0.7783 (mm-40) REVERT: b 92 MET cc_start: 0.8347 (tpp) cc_final: 0.8122 (mmm) REVERT: b 130 PHE cc_start: 0.8073 (t80) cc_final: 0.7721 (t80) REVERT: b 264 ASN cc_start: 0.7731 (t0) cc_final: 0.6922 (p0) REVERT: b 318 MET cc_start: 0.7606 (mmm) cc_final: 0.7333 (tpp) REVERT: b 433 ASP cc_start: 0.6881 (p0) cc_final: 0.6562 (p0) REVERT: d 68 MET cc_start: 0.5684 (mtp) cc_final: 0.5379 (tmm) REVERT: d 76 ILE cc_start: 0.6736 (mt) cc_final: 0.6233 (mt) REVERT: d 82 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7046 (mm-30) REVERT: d 170 PRO cc_start: 0.8316 (Cg_exo) cc_final: 0.8041 (Cg_endo) REVERT: d 178 MET cc_start: 0.7142 (mmm) cc_final: 0.6881 (tpt) REVERT: d 250 ASP cc_start: 0.7884 (t70) cc_final: 0.7622 (t70) REVERT: d 271 HIS cc_start: 0.8088 (m170) cc_final: 0.7882 (m170) REVERT: d 318 MET cc_start: 0.7457 (mmm) cc_final: 0.7222 (mmm) REVERT: d 380 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7257 (mt-10) REVERT: d 452 ILE cc_start: 0.7233 (mt) cc_final: 0.6879 (mm) REVERT: e 111 PRO cc_start: 0.6870 (Cg_exo) cc_final: 0.6335 (Cg_endo) REVERT: e 112 GLU cc_start: 0.7115 (mp0) cc_final: 0.6764 (mp0) REVERT: f 79 GLN cc_start: 0.7014 (tp40) cc_final: 0.6539 (tp40) REVERT: f 123 GLU cc_start: 0.7213 (pt0) cc_final: 0.6939 (pt0) REVERT: f 204 GLU cc_start: 0.6501 (mt-10) cc_final: 0.5928 (mp0) REVERT: f 247 VAL cc_start: 0.7277 (t) cc_final: 0.6982 (m) REVERT: f 269 HIS cc_start: 0.5923 (p-80) cc_final: 0.4636 (p-80) REVERT: f 297 ASN cc_start: 0.7927 (m-40) cc_final: 0.7579 (m-40) REVERT: f 354 ASP cc_start: 0.7581 (p0) cc_final: 0.7302 (p0) REVERT: f 355 ASN cc_start: 0.6189 (m-40) cc_final: 0.5726 (m-40) REVERT: f 418 ASP cc_start: 0.6785 (m-30) cc_final: 0.6514 (m-30) REVERT: g 31 PRO cc_start: 0.8402 (Cg_exo) cc_final: 0.7866 (Cg_endo) REVERT: g 33 LYS cc_start: 0.7184 (ttpt) cc_final: 0.6871 (ttmm) REVERT: g 61 ASN cc_start: 0.7976 (p0) cc_final: 0.7716 (p0) REVERT: h 123 GLU cc_start: 0.7665 (pt0) cc_final: 0.7417 (pt0) REVERT: h 249 TYR cc_start: 0.7323 (m-80) cc_final: 0.7076 (m-80) REVERT: h 468 LEU cc_start: 0.8086 (tp) cc_final: 0.7880 (tp) REVERT: i 15 ILE cc_start: 0.8209 (mt) cc_final: 0.7987 (mt) REVERT: i 52 ARG cc_start: 0.6631 (ptp-170) cc_final: 0.5675 (ttm110) REVERT: i 73 ILE cc_start: 0.8226 (mt) cc_final: 0.7687 (mm) REVERT: i 79 ASN cc_start: 0.4212 (t0) cc_final: 0.4011 (t0) REVERT: i 89 LEU cc_start: 0.6885 (tp) cc_final: 0.6641 (tp) REVERT: i 92 GLU cc_start: 0.7309 (mt-10) cc_final: 0.6973 (tp30) REVERT: i 123 LEU cc_start: 0.5689 (mt) cc_final: 0.5112 (mt) REVERT: j 68 MET cc_start: 0.6670 (mtp) cc_final: 0.6429 (ptm) REVERT: j 191 SER cc_start: 0.7587 (t) cc_final: 0.7341 (m) REVERT: j 289 PHE cc_start: 0.7509 (t80) cc_final: 0.7274 (t80) REVERT: j 365 GLN cc_start: 0.7781 (tt0) cc_final: 0.7470 (tp40) REVERT: j 378 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7836 (mt-10) REVERT: j 418 ASP cc_start: 0.7919 (m-30) cc_final: 0.7718 (m-30) REVERT: j 433 ASP cc_start: 0.6858 (p0) cc_final: 0.6596 (p0) REVERT: k 39 ASP cc_start: 0.7879 (t0) cc_final: 0.7665 (t0) REVERT: k 73 ILE cc_start: 0.8120 (mt) cc_final: 0.7646 (mm) REVERT: k 92 GLU cc_start: 0.7085 (mt-10) cc_final: 0.6567 (tp30) REVERT: k 123 LEU cc_start: 0.5218 (mt) cc_final: 0.4442 (mt) REVERT: l 68 MET cc_start: 0.6947 (mtp) cc_final: 0.6730 (tmm) REVERT: l 81 ASP cc_start: 0.6271 (m-30) cc_final: 0.6014 (m-30) REVERT: l 127 ASP cc_start: 0.7623 (t70) cc_final: 0.7079 (t70) REVERT: l 150 GLN cc_start: 0.7645 (tp40) cc_final: 0.7399 (tm-30) REVERT: l 212 LEU cc_start: 0.8295 (mt) cc_final: 0.7677 (mp) REVERT: l 231 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7385 (mm-30) REVERT: l 314 VAL cc_start: 0.8205 (t) cc_final: 0.7930 (m) REVERT: l 349 MET cc_start: 0.7774 (tpt) cc_final: 0.7546 (tpt) REVERT: l 354 ASP cc_start: 0.6213 (p0) cc_final: 0.5798 (p0) REVERT: l 365 GLN cc_start: 0.8069 (tt0) cc_final: 0.7858 (tt0) REVERT: m 58 ASP cc_start: 0.6849 (p0) cc_final: 0.6120 (p0) REVERT: m 73 ILE cc_start: 0.7372 (mt) cc_final: 0.7042 (mm) REVERT: n 82 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7963 (mm-30) REVERT: n 130 PHE cc_start: 0.7864 (t80) cc_final: 0.7352 (t80) REVERT: n 287 ASP cc_start: 0.6475 (m-30) cc_final: 0.5952 (p0) REVERT: n 349 MET cc_start: 0.7176 (tpt) cc_final: 0.6772 (tpt) REVERT: o 112 GLU cc_start: 0.6880 (mp0) cc_final: 0.6404 (pm20) REVERT: p 81 ASP cc_start: 0.6838 (m-30) cc_final: 0.6210 (m-30) REVERT: p 82 GLU cc_start: 0.7600 (mm-30) cc_final: 0.7050 (mm-30) REVERT: p 85 HIS cc_start: 0.7545 (m170) cc_final: 0.7330 (m-70) REVERT: p 177 TYR cc_start: 0.6959 (m-80) cc_final: 0.6576 (m-80) REVERT: p 227 LEU cc_start: 0.7666 (tp) cc_final: 0.7412 (tt) REVERT: p 250 ASP cc_start: 0.7410 (t70) cc_final: 0.7161 (t70) REVERT: p 335 LYS cc_start: 0.8262 (tppt) cc_final: 0.7981 (tppp) REVERT: p 490 ASP cc_start: 0.4641 (m-30) cc_final: 0.4398 (t70) REVERT: q 11 GLU cc_start: 0.6427 (mt-10) cc_final: 0.6221 (mt-10) REVERT: q 80 LYS cc_start: 0.6812 (mtpt) cc_final: 0.6564 (mttm) REVERT: r 68 MET cc_start: 0.4779 (mtp) cc_final: 0.4423 (tmm) REVERT: r 76 ILE cc_start: 0.6600 (mt) cc_final: 0.6040 (mt) REVERT: r 123 GLU cc_start: 0.6869 (pt0) cc_final: 0.6594 (pt0) REVERT: r 219 PRO cc_start: 0.8281 (Cg_exo) cc_final: 0.8080 (Cg_endo) REVERT: r 269 HIS cc_start: 0.5588 (p-80) cc_final: 0.4843 (p90) REVERT: r 318 MET cc_start: 0.7308 (mmm) cc_final: 0.6976 (mmm) REVERT: r 465 GLN cc_start: 0.7116 (tp40) cc_final: 0.6613 (tp-100) REVERT: s 11 GLU cc_start: 0.7084 (mt-10) cc_final: 0.6088 (mt-10) REVERT: s 111 PRO cc_start: 0.6865 (Cg_exo) cc_final: 0.6500 (Cg_endo) REVERT: s 112 GLU cc_start: 0.6762 (mp0) cc_final: 0.6471 (mp0) REVERT: t 202 SER cc_start: 0.7997 (p) cc_final: 0.6892 (t) REVERT: t 204 GLU cc_start: 0.6699 (mt-10) cc_final: 0.6280 (mp0) REVERT: t 247 VAL cc_start: 0.7474 (t) cc_final: 0.6949 (m) REVERT: t 263 GLU cc_start: 0.5070 (tt0) cc_final: 0.4281 (tt0) REVERT: t 269 HIS cc_start: 0.5892 (p-80) cc_final: 0.5084 (p-80) REVERT: t 283 THR cc_start: 0.8600 (p) cc_final: 0.8333 (p) REVERT: t 297 ASN cc_start: 0.7694 (m-40) cc_final: 0.7186 (m-40) REVERT: t 355 ASN cc_start: 0.6601 (m-40) cc_final: 0.6400 (m-40) REVERT: t 377 LYS cc_start: 0.7145 (mmmt) cc_final: 0.6930 (mmmm) REVERT: t 488 ARG cc_start: 0.7063 (mtt180) cc_final: 0.6812 (mtp85) REVERT: t 489 LEU cc_start: 0.7846 (tp) cc_final: 0.6925 (tp) REVERT: u 43 HIS cc_start: 0.7243 (p90) cc_final: 0.7028 (p-80) REVERT: u 54 THR cc_start: 0.8502 (p) cc_final: 0.8106 (p) REVERT: u 71 LEU cc_start: 0.8297 (mt) cc_final: 0.7921 (mt) REVERT: u 74 THR cc_start: 0.8035 (m) cc_final: 0.7829 (t) REVERT: v 80 MET cc_start: 0.7744 (tpp) cc_final: 0.7419 (tpp) REVERT: v 92 MET cc_start: 0.7749 (tpp) cc_final: 0.7504 (ttm) REVERT: v 115 GLU cc_start: 0.7124 (mt-10) cc_final: 0.6758 (mt-10) REVERT: v 168 SER cc_start: 0.6745 (m) cc_final: 0.6439 (p) REVERT: v 178 MET cc_start: 0.7442 (mmm) cc_final: 0.7075 (mmm) REVERT: v 249 TYR cc_start: 0.7644 (m-80) cc_final: 0.7402 (m-80) REVERT: v 297 ASN cc_start: 0.7828 (m-40) cc_final: 0.7581 (m-40) REVERT: v 328 GLU cc_start: 0.7884 (mp0) cc_final: 0.7573 (mp0) REVERT: v 351 LYS cc_start: 0.8310 (tttt) cc_final: 0.7912 (ttmt) REVERT: v 365 GLN cc_start: 0.7979 (tt0) cc_final: 0.7683 (tt0) REVERT: v 489 LEU cc_start: 0.8112 (tp) cc_final: 0.7030 (tt) REVERT: w 15 ILE cc_start: 0.8698 (mt) cc_final: 0.8490 (mt) REVERT: w 18 ILE cc_start: 0.8765 (mt) cc_final: 0.8266 (tp) REVERT: w 41 LYS cc_start: 0.7484 (mttt) cc_final: 0.7142 (mtpt) REVERT: x 231 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7637 (mm-30) REVERT: x 349 MET cc_start: 0.8113 (tpt) cc_final: 0.7681 (tpp) REVERT: x 418 ASP cc_start: 0.8204 (m-30) cc_final: 0.7941 (m-30) REVERT: x 433 ASP cc_start: 0.7187 (p0) cc_final: 0.6851 (p0) REVERT: y 11 GLU cc_start: 0.7322 (mt-10) cc_final: 0.7104 (mt-10) REVERT: y 40 PHE cc_start: 0.6921 (m-80) cc_final: 0.6100 (m-80) REVERT: z 178 MET cc_start: 0.8060 (mmm) cc_final: 0.7826 (mmp) REVERT: z 287 ASP cc_start: 0.6771 (m-30) cc_final: 0.6134 (p0) REVERT: z 310 LEU cc_start: 0.7201 (mt) cc_final: 0.6980 (mt) REVERT: z 342 GLU cc_start: 0.7082 (mm-30) cc_final: 0.6714 (mm-30) REVERT: z 349 MET cc_start: 0.7334 (tpt) cc_final: 0.6967 (tpt) REVERT: z 413 TRP cc_start: 0.7170 (m100) cc_final: 0.5763 (m-10) REVERT: z 471 ARG cc_start: 0.7703 (tmt170) cc_final: 0.5491 (tpp-160) REVERT: 1 58 ASP cc_start: 0.5915 (p0) cc_final: 0.5151 (p0) REVERT: 2 76 ILE cc_start: 0.6176 (mt) cc_final: 0.5969 (mt) REVERT: 2 82 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7207 (mm-30) REVERT: 2 248 PRO cc_start: 0.8084 (Cg_exo) cc_final: 0.7869 (Cg_endo) REVERT: 2 259 PHE cc_start: 0.3533 (t80) cc_final: 0.2895 (t80) REVERT: 2 471 ARG cc_start: 0.6593 (tmt170) cc_final: 0.5741 (tpp-160) REVERT: 3 93 LEU cc_start: 0.8088 (mt) cc_final: 0.7750 (mt) REVERT: 4 76 ILE cc_start: 0.6235 (mt) cc_final: 0.5864 (mt) REVERT: 4 81 ASP cc_start: 0.6056 (m-30) cc_final: 0.5760 (m-30) REVERT: 4 82 GLU cc_start: 0.7176 (mm-30) cc_final: 0.6584 (mm-30) REVERT: 4 127 ASP cc_start: 0.7492 (t70) cc_final: 0.7190 (t0) REVERT: 4 170 PRO cc_start: 0.7679 (Cg_exo) cc_final: 0.7245 (Cg_endo) REVERT: 4 197 PHE cc_start: 0.6193 (t80) cc_final: 0.5843 (t80) REVERT: 4 250 ASP cc_start: 0.7583 (t70) cc_final: 0.7241 (t70) REVERT: 4 317 SER cc_start: 0.7874 (t) cc_final: 0.7476 (p) REVERT: 4 318 MET cc_start: 0.7397 (mmm) cc_final: 0.6904 (mmm) REVERT: 4 380 GLU cc_start: 0.7368 (mt-10) cc_final: 0.6893 (mt-10) REVERT: 4 452 ILE cc_start: 0.6336 (mt) cc_final: 0.5861 (mt) REVERT: 4 490 ASP cc_start: 0.4630 (m-30) cc_final: 0.3937 (t70) REVERT: 5 95 PHE cc_start: 0.7350 (m-80) cc_final: 0.6718 (m-80) REVERT: 6 68 MET cc_start: 0.4600 (mtp) cc_final: 0.4178 (tmm) REVERT: 6 76 ILE cc_start: 0.6735 (mt) cc_final: 0.6350 (mt) REVERT: 6 79 GLN cc_start: 0.6678 (tp40) cc_final: 0.6431 (tp40) REVERT: 6 123 GLU cc_start: 0.6879 (pt0) cc_final: 0.6507 (pt0) REVERT: 6 210 LYS cc_start: 0.7421 (mttt) cc_final: 0.6718 (tttt) REVERT: 6 272 TYR cc_start: 0.7183 (m-80) cc_final: 0.6962 (m-80) REVERT: 6 318 MET cc_start: 0.7343 (mmm) cc_final: 0.6968 (mmm) REVERT: 6 354 ASP cc_start: 0.7781 (p0) cc_final: 0.7572 (p0) REVERT: 6 418 ASP cc_start: 0.6566 (m-30) cc_final: 0.6259 (m-30) REVERT: 7 27 GLU cc_start: 0.7150 (pt0) cc_final: 0.6700 (pt0) REVERT: 7 31 PRO cc_start: 0.8599 (Cg_exo) cc_final: 0.8262 (Cg_endo) REVERT: 7 33 LYS cc_start: 0.7587 (ttpt) cc_final: 0.7155 (ttmm) REVERT: 7 51 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8153 (mm-30) REVERT: 7 74 THR cc_start: 0.7718 (m) cc_final: 0.7427 (t) REVERT: 7 112 GLU cc_start: 0.6553 (mp0) cc_final: 0.6321 (mp0) REVERT: 8 79 GLN cc_start: 0.7918 (tp40) cc_final: 0.7689 (tp40) REVERT: 8 208 ASN cc_start: 0.7311 (m-40) cc_final: 0.7025 (m-40) REVERT: 8 243 PHE cc_start: 0.7735 (p90) cc_final: 0.7481 (p90) REVERT: 8 297 ASN cc_start: 0.8008 (m-40) cc_final: 0.7616 (m-40) REVERT: 8 364 ILE cc_start: 0.8259 (mm) cc_final: 0.8036 (mm) REVERT: 8 383 TYR cc_start: 0.6855 (t80) cc_final: 0.6546 (t80) REVERT: 8 422 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7403 (mt-10) REVERT: 8 430 TYR cc_start: 0.7911 (m-80) cc_final: 0.7674 (m-80) REVERT: 8 489 LEU cc_start: 0.8269 (tp) cc_final: 0.6931 (tp) outliers start: 0 outliers final: 0 residues processed: 5428 average time/residue: 1.1749 time to fit residues: 10919.4400 Evaluate side-chains 3388 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3388 time to evaluate : 10.476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1393 optimal weight: 6.9990 chunk 1250 optimal weight: 10.0000 chunk 693 optimal weight: 7.9990 chunk 427 optimal weight: 6.9990 chunk 843 optimal weight: 8.9990 chunk 668 optimal weight: 7.9990 chunk 1293 optimal weight: 8.9990 chunk 500 optimal weight: 4.9990 chunk 786 optimal weight: 7.9990 chunk 962 optimal weight: 6.9990 chunk 1498 optimal weight: 10.0000 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 150 GLN F 409 GLN F 465 GLN ** H 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 46 GLN N 362 ASN ** N 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 79 GLN P 436 ASN Q 14 ASN R 86 ASN R 365 GLN ** R 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 142 HIS T 162 ASN T 269 HIS T 409 GLN V 142 HIS V 269 HIS V 297 ASN V 362 ASN X 176 GLN X 269 HIS ** X 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 409 GLN ** Z 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 260 ASN Z 313 HIS Z 409 GLN Z 473 HIS ** a 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 88 GLN b 90 GLN b 362 ASN ** b 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 85 HIS d 429 GLN d 436 ASN f 254 ASN h 254 ASN i 109 GLN j 136 GLN j 142 HIS j 269 HIS j 297 ASN j 313 HIS ** j 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN l 176 GLN l 254 ASN l 269 HIS l 313 HIS l 409 GLN l 429 GLN m 25 GLN ** m 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 79 ASN n 136 GLN n 365 GLN p 150 GLN p 254 ASN p 362 ASN p 429 GLN p 436 ASN p 473 HIS q 109 GLN t 254 ASN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 86 ASN v 136 GLN v 254 ASN v 322 GLN v 388 GLN x 302 GLN ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 388 GLN x 429 GLN ** y 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 79 ASN z 313 HIS ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 388 GLN 2 142 HIS ** 2 271 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 388 GLN 2 417 GLN 2 473 HIS 4 118 HIS 4 313 HIS 4 396 ASN 4 429 GLN ** 6 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 88 GLN 6 365 GLN 8 150 GLN 8 254 ASN ** 8 269 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 297 ASN 8 365 GLN 8 388 GLN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7147 moved from start: 0.4553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 135930 Z= 0.328 Angle : 0.751 14.320 184020 Z= 0.399 Chirality : 0.048 0.291 19950 Planarity : 0.008 0.111 24180 Dihedral : 5.902 80.626 18030 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.36 % Allowed : 2.16 % Favored : 97.47 % Rotamer: Outliers : 3.18 % Allowed : 8.76 % Favored : 88.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.54 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.06), residues: 16590 helix: 0.55 (0.06), residues: 6540 sheet: 0.24 (0.13), residues: 1500 loop : -0.36 (0.06), residues: 8550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP l 96 HIS 0.009 0.002 HIS P 118 PHE 0.026 0.002 PHE V 337 TYR 0.036 0.002 TYR z 177 ARG 0.008 0.001 ARG 2 284 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4361 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 453 poor density : 3908 time to evaluate : 10.865 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 GLN cc_start: 0.7194 (mp10) cc_final: 0.6980 (mp10) REVERT: B 127 ASP cc_start: 0.8108 (t70) cc_final: 0.7701 (t0) REVERT: B 148 TYR cc_start: 0.8898 (t80) cc_final: 0.8513 (t80) REVERT: B 221 TYR cc_start: 0.8757 (m-80) cc_final: 0.8417 (m-80) REVERT: B 377 LYS cc_start: 0.8523 (mmmt) cc_final: 0.7794 (mmmt) REVERT: B 385 LEU cc_start: 0.7576 (mt) cc_final: 0.7215 (mt) REVERT: B 418 ASP cc_start: 0.7716 (m-30) cc_final: 0.6948 (m-30) REVERT: B 420 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7437 (mm-30) REVERT: B 421 ARG cc_start: 0.7695 (ttp-110) cc_final: 0.7360 (ptt180) REVERT: D 377 LYS cc_start: 0.7576 (mmmt) cc_final: 0.7081 (mmmt) REVERT: D 414 LYS cc_start: 0.7852 (mmtp) cc_final: 0.7569 (mttm) REVERT: D 460 ASN cc_start: 0.8167 (t0) cc_final: 0.7839 (t0) REVERT: F 175 LEU cc_start: 0.8892 (tt) cc_final: 0.8672 (tp) REVERT: F 221 TYR cc_start: 0.7859 (m-80) cc_final: 0.7620 (m-80) REVERT: F 456 ASP cc_start: 0.7895 (m-30) cc_final: 0.7613 (m-30) REVERT: H 214 SER cc_start: 0.7434 (p) cc_final: 0.7156 (p) REVERT: L 365 GLN cc_start: 0.8510 (tt0) cc_final: 0.8278 (tt0) REVERT: M 61 ASN cc_start: 0.7144 (p0) cc_final: 0.6842 (p0) REVERT: M 97 SER cc_start: 0.8279 (p) cc_final: 0.8027 (m) REVERT: N 97 ARG cc_start: 0.8435 (mmt90) cc_final: 0.8226 (tpp-160) REVERT: N 136 GLN cc_start: 0.8190 (OUTLIER) cc_final: 0.7841 (mt0) REVERT: N 204 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6787 (mp0) REVERT: N 205 GLU cc_start: 0.7218 (mp0) cc_final: 0.6868 (mm-30) REVERT: N 349 MET cc_start: 0.8066 (tpt) cc_final: 0.7554 (tpp) REVERT: N 384 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8579 (mttm) REVERT: N 420 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7084 (mm-30) REVERT: N 421 ARG cc_start: 0.8015 (ttp-170) cc_final: 0.7621 (ptt-90) REVERT: N 453 GLU cc_start: 0.7910 (pt0) cc_final: 0.7603 (tt0) REVERT: O 16 LYS cc_start: 0.8801 (mtpp) cc_final: 0.8594 (mtpp) REVERT: O 66 MET cc_start: 0.7798 (OUTLIER) cc_final: 0.7581 (ttp) REVERT: O 96 LYS cc_start: 0.8098 (mmmt) cc_final: 0.7596 (mptt) REVERT: P 82 GLU cc_start: 0.7895 (mm-30) cc_final: 0.7169 (mm-30) REVERT: Q 21 THR cc_start: 0.8322 (p) cc_final: 0.7726 (t) REVERT: Q 72 LYS cc_start: 0.8365 (mtmm) cc_final: 0.7480 (tttp) REVERT: R 208 ASN cc_start: 0.7884 (m-40) cc_final: 0.7657 (m-40) REVERT: R 389 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8795 (mp) REVERT: S 80 LYS cc_start: 0.6310 (ttmm) cc_final: 0.5923 (tttt) REVERT: T 80 MET cc_start: 0.6496 (tpp) cc_final: 0.6245 (tpp) REVERT: T 202 SER cc_start: 0.7308 (p) cc_final: 0.6899 (t) REVERT: T 378 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7215 (mt-10) REVERT: U 29 GLU cc_start: 0.7851 (tm-30) cc_final: 0.7628 (tm-30) REVERT: U 41 LYS cc_start: 0.7615 (mttm) cc_final: 0.7325 (mttt) REVERT: U 54 THR cc_start: 0.8432 (p) cc_final: 0.8166 (p) REVERT: V 80 MET cc_start: 0.6141 (tpp) cc_final: 0.5570 (tpp) REVERT: V 428 LYS cc_start: 0.8512 (tppt) cc_final: 0.8239 (tptp) REVERT: W 15 ILE cc_start: 0.8072 (mt) cc_final: 0.7842 (mt) REVERT: W 74 THR cc_start: 0.8015 (m) cc_final: 0.7328 (t) REVERT: W 92 GLU cc_start: 0.8122 (OUTLIER) cc_final: 0.7357 (tp30) REVERT: W 97 SER cc_start: 0.7954 (p) cc_final: 0.7720 (p) REVERT: X 80 MET cc_start: 0.5657 (tpp) cc_final: 0.5162 (tpp) REVERT: X 197 PHE cc_start: 0.8685 (t80) cc_final: 0.8442 (t80) REVERT: X 338 GLU cc_start: 0.7861 (tp30) cc_final: 0.7533 (mm-30) REVERT: X 401 TYR cc_start: 0.8251 (m-80) cc_final: 0.7796 (m-10) REVERT: X 418 ASP cc_start: 0.7401 (m-30) cc_final: 0.7156 (m-30) REVERT: Y 45 GLU cc_start: 0.5153 (mt-10) cc_final: 0.4557 (mt-10) REVERT: Y 71 LEU cc_start: 0.7988 (mt) cc_final: 0.7656 (mt) REVERT: Z 73 ASP cc_start: 0.6563 (m-30) cc_final: 0.6230 (m-30) REVERT: Z 127 ASP cc_start: 0.7957 (t70) cc_final: 0.7586 (t70) REVERT: Z 349 MET cc_start: 0.8176 (tpt) cc_final: 0.7809 (tpt) REVERT: Z 421 ARG cc_start: 0.8138 (ttp-110) cc_final: 0.7692 (ptt90) REVERT: a 16 LYS cc_start: 0.8597 (mtmt) cc_final: 0.8208 (mtpp) REVERT: a 93 LEU cc_start: 0.8350 (mt) cc_final: 0.7995 (mt) REVERT: a 97 SER cc_start: 0.7224 (p) cc_final: 0.6862 (m) REVERT: b 82 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7474 (mm-30) REVERT: b 85 HIS cc_start: 0.8160 (m90) cc_final: 0.7829 (m90) REVERT: b 231 GLU cc_start: 0.7406 (mm-30) cc_final: 0.7106 (tp30) REVERT: b 264 ASN cc_start: 0.7905 (t0) cc_final: 0.7138 (p0) REVERT: b 318 MET cc_start: 0.7146 (mmm) cc_final: 0.6927 (mmm) REVERT: b 349 MET cc_start: 0.7924 (mmm) cc_final: 0.7615 (tpt) REVERT: b 377 LYS cc_start: 0.8586 (tppt) cc_final: 0.8344 (tppt) REVERT: b 392 MET cc_start: 0.8675 (tpp) cc_final: 0.8393 (tpp) REVERT: c 56 THR cc_start: 0.7715 (m) cc_final: 0.7218 (m) REVERT: d 68 MET cc_start: 0.6060 (mtp) cc_final: 0.5808 (tmm) REVERT: d 193 VAL cc_start: 0.8993 (OUTLIER) cc_final: 0.8768 (m) REVERT: d 202 SER cc_start: 0.7624 (OUTLIER) cc_final: 0.7213 (t) REVERT: d 254 ASN cc_start: 0.5957 (t0) cc_final: 0.5728 (t0) REVERT: d 297 ASN cc_start: 0.8156 (OUTLIER) cc_final: 0.7742 (m110) REVERT: d 318 MET cc_start: 0.7044 (mmm) cc_final: 0.6649 (mmm) REVERT: d 469 SER cc_start: 0.8403 (OUTLIER) cc_final: 0.7875 (p) REVERT: e 21 THR cc_start: 0.8192 (p) cc_final: 0.7832 (t) REVERT: e 33 LYS cc_start: 0.8076 (OUTLIER) cc_final: 0.7808 (mtpp) REVERT: e 52 ARG cc_start: 0.7582 (OUTLIER) cc_final: 0.5188 (ttp-170) REVERT: f 81 ASP cc_start: 0.6783 (m-30) cc_final: 0.6491 (t0) REVERT: f 82 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6835 (mm-30) REVERT: f 247 VAL cc_start: 0.8148 (t) cc_final: 0.7737 (m) REVERT: g 33 LYS cc_start: 0.8072 (ttpt) cc_final: 0.7697 (ttpp) REVERT: h 80 MET cc_start: 0.7346 (tpp) cc_final: 0.6820 (tpp) REVERT: h 111 ASN cc_start: 0.8046 (m-40) cc_final: 0.7675 (m-40) REVERT: h 115 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7200 (mp0) REVERT: h 314 VAL cc_start: 0.8033 (t) cc_final: 0.7529 (m) REVERT: h 366 LYS cc_start: 0.8492 (tptp) cc_final: 0.7878 (tptp) REVERT: i 15 ILE cc_start: 0.8484 (mt) cc_final: 0.8160 (mt) REVERT: i 27 GLU cc_start: 0.7651 (pt0) cc_final: 0.7271 (pt0) REVERT: i 69 SER cc_start: 0.8849 (p) cc_final: 0.8266 (t) REVERT: i 120 ARG cc_start: 0.6544 (ttt-90) cc_final: 0.5913 (ttp80) REVERT: i 123 LEU cc_start: 0.5796 (mt) cc_final: 0.5374 (mt) REVERT: j 68 MET cc_start: 0.6650 (mtp) cc_final: 0.6426 (ppp) REVERT: j 100 LYS cc_start: 0.8345 (ptmm) cc_final: 0.7986 (tttp) REVERT: j 111 ASN cc_start: 0.8393 (m-40) cc_final: 0.7813 (m-40) REVERT: j 191 SER cc_start: 0.7968 (t) cc_final: 0.7756 (m) REVERT: j 308 GLU cc_start: 0.7374 (tt0) cc_final: 0.7088 (mt-10) REVERT: j 338 GLU cc_start: 0.7773 (tp30) cc_final: 0.7543 (mm-30) REVERT: j 365 GLN cc_start: 0.8533 (tt0) cc_final: 0.8319 (tt0) REVERT: j 433 ASP cc_start: 0.7093 (p0) cc_final: 0.6862 (p0) REVERT: k 25 GLN cc_start: 0.7737 (mm-40) cc_final: 0.7398 (tm-30) REVERT: k 37 VAL cc_start: 0.9218 (p) cc_final: 0.9004 (m) REVERT: k 52 ARG cc_start: 0.7099 (ptp-170) cc_final: 0.6272 (ttm110) REVERT: k 71 LEU cc_start: 0.8471 (mt) cc_final: 0.8045 (mt) REVERT: l 80 MET cc_start: 0.7400 (tpp) cc_final: 0.7095 (tpp) REVERT: l 107 ASP cc_start: 0.7409 (t0) cc_final: 0.7006 (t0) REVERT: l 127 ASP cc_start: 0.7817 (t70) cc_final: 0.7496 (t70) REVERT: l 249 TYR cc_start: 0.6882 (m-80) cc_final: 0.6577 (m-10) REVERT: l 314 VAL cc_start: 0.8565 (t) cc_final: 0.8289 (m) REVERT: l 351 LYS cc_start: 0.8860 (tttt) cc_final: 0.8605 (ttmt) REVERT: m 73 ILE cc_start: 0.7625 (mt) cc_final: 0.7199 (mm) REVERT: m 81 LEU cc_start: 0.4721 (mt) cc_final: 0.3299 (mp) REVERT: m 97 SER cc_start: 0.7639 (p) cc_final: 0.7302 (m) REVERT: n 82 GLU cc_start: 0.8196 (mm-30) cc_final: 0.7747 (mm-30) REVERT: n 85 HIS cc_start: 0.8488 (m90) cc_final: 0.8197 (m-70) REVERT: n 130 PHE cc_start: 0.7818 (t80) cc_final: 0.7430 (t80) REVERT: n 136 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.7828 (mt0) REVERT: n 264 ASN cc_start: 0.7634 (t0) cc_final: 0.7120 (p0) REVERT: n 342 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7185 (tp30) REVERT: n 349 MET cc_start: 0.8038 (tpt) cc_final: 0.7519 (tpt) REVERT: n 351 LYS cc_start: 0.8569 (tttt) cc_final: 0.8358 (ttmt) REVERT: n 418 ASP cc_start: 0.7545 (m-30) cc_final: 0.7147 (m-30) REVERT: n 421 ARG cc_start: 0.7987 (ttp80) cc_final: 0.7400 (ptt90) REVERT: o 96 LYS cc_start: 0.7648 (mmmt) cc_final: 0.7264 (mmmt) REVERT: p 150 GLN cc_start: 0.8558 (OUTLIER) cc_final: 0.8321 (tm-30) REVERT: p 338 GLU cc_start: 0.7978 (tp30) cc_final: 0.7355 (tp30) REVERT: r 68 MET cc_start: 0.5302 (mtp) cc_final: 0.4989 (tmm) REVERT: r 115 GLU cc_start: 0.7751 (mp0) cc_final: 0.7332 (mm-30) REVERT: r 141 LYS cc_start: 0.8068 (tptp) cc_final: 0.7856 (tppt) REVERT: r 202 SER cc_start: 0.7742 (OUTLIER) cc_final: 0.7389 (t) REVERT: r 243 PHE cc_start: 0.7735 (p90) cc_final: 0.7498 (p90) REVERT: r 254 ASN cc_start: 0.5921 (t0) cc_final: 0.5409 (t0) REVERT: r 261 TYR cc_start: 0.7163 (t80) cc_final: 0.6876 (t80) REVERT: r 318 MET cc_start: 0.6738 (mmm) cc_final: 0.6353 (mmm) REVERT: r 380 GLU cc_start: 0.7324 (mt-10) cc_final: 0.7119 (mt-10) REVERT: r 389 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8751 (mp) REVERT: r 422 GLU cc_start: 0.8334 (mm-30) cc_final: 0.7871 (mm-30) REVERT: s 72 LYS cc_start: 0.7970 (mtmm) cc_final: 0.7622 (tttp) REVERT: s 111 PRO cc_start: 0.6970 (Cg_exo) cc_final: 0.6748 (Cg_endo) REVERT: t 202 SER cc_start: 0.8047 (p) cc_final: 0.7726 (t) REVERT: t 204 GLU cc_start: 0.7089 (mt-10) cc_final: 0.6871 (mp0) REVERT: t 291 LYS cc_start: 0.8381 (tppp) cc_final: 0.8159 (ttmm) REVERT: t 421 ARG cc_start: 0.8075 (ttp-110) cc_final: 0.7837 (ttp-110) REVERT: u 39 ASP cc_start: 0.6958 (t0) cc_final: 0.6744 (t0) REVERT: u 89 LEU cc_start: 0.7563 (tp) cc_final: 0.7205 (mt) REVERT: u 114 LYS cc_start: 0.7472 (tttt) cc_final: 0.7234 (ttmt) REVERT: v 80 MET cc_start: 0.7516 (tpp) cc_final: 0.7142 (tpp) REVERT: v 115 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7270 (mt-10) REVERT: v 123 GLU cc_start: 0.7635 (OUTLIER) cc_final: 0.7088 (mt-10) REVERT: v 192 SER cc_start: 0.8781 (OUTLIER) cc_final: 0.8574 (p) REVERT: v 366 LYS cc_start: 0.8506 (tptp) cc_final: 0.8077 (tptm) REVERT: v 455 MET cc_start: 0.8459 (mpp) cc_final: 0.8230 (mpp) REVERT: v 458 GLU cc_start: 0.8180 (pm20) cc_final: 0.7965 (pm20) REVERT: v 489 LEU cc_start: 0.7480 (tp) cc_final: 0.6827 (tt) REVERT: w 29 GLU cc_start: 0.7583 (tm-30) cc_final: 0.7367 (pp20) REVERT: w 45 GLU cc_start: 0.5457 (mp0) cc_final: 0.5137 (mp0) REVERT: w 79 ASN cc_start: 0.4830 (t0) cc_final: 0.4576 (m-40) REVERT: w 120 ARG cc_start: 0.6870 (ttt90) cc_final: 0.6135 (ttp80) REVERT: x 113 LYS cc_start: 0.8797 (mtpp) cc_final: 0.8553 (mtmm) REVERT: x 122 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7607 (m-30) REVERT: x 127 ASP cc_start: 0.7301 (t70) cc_final: 0.7070 (t0) REVERT: x 177 TYR cc_start: 0.7447 (m-80) cc_final: 0.7188 (m-80) REVERT: x 333 ASP cc_start: 0.8557 (m-30) cc_final: 0.7887 (t0) REVERT: x 351 LYS cc_start: 0.8957 (tttt) cc_final: 0.8754 (tttt) REVERT: x 380 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7933 (tt0) REVERT: x 414 LYS cc_start: 0.4987 (pttp) cc_final: 0.4425 (mttt) REVERT: y 11 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7657 (mt-10) REVERT: y 63 GLU cc_start: 0.8490 (pm20) cc_final: 0.8143 (pt0) REVERT: y 97 SER cc_start: 0.7471 (p) cc_final: 0.6987 (p) REVERT: z 92 MET cc_start: 0.7833 (tpp) cc_final: 0.7556 (ttt) REVERT: z 178 MET cc_start: 0.8365 (mmm) cc_final: 0.8093 (mmp) REVERT: z 298 ILE cc_start: 0.8102 (mp) cc_final: 0.7680 (mt) REVERT: z 349 MET cc_start: 0.8209 (tpt) cc_final: 0.7661 (tpt) REVERT: z 380 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7805 (tt0) REVERT: z 433 ASP cc_start: 0.7912 (OUTLIER) cc_final: 0.7312 (p0) REVERT: 1 16 LYS cc_start: 0.8538 (mtpp) cc_final: 0.8240 (mtpp) REVERT: 1 58 ASP cc_start: 0.6362 (p0) cc_final: 0.6081 (p0) REVERT: 1 93 LEU cc_start: 0.7943 (mt) cc_final: 0.7674 (mt) REVERT: 2 80 MET cc_start: 0.7456 (mmm) cc_final: 0.6987 (mmm) REVERT: 2 126 GLU cc_start: 0.8390 (tm-30) cc_final: 0.7583 (mm-30) REVERT: 2 225 ARG cc_start: 0.7989 (mtm-85) cc_final: 0.7700 (ttm110) REVERT: 2 259 PHE cc_start: 0.2984 (t80) cc_final: 0.2618 (t80) REVERT: 2 318 MET cc_start: 0.6550 (mmm) cc_final: 0.6345 (mmm) REVERT: 2 322 GLN cc_start: 0.7546 (OUTLIER) cc_final: 0.7328 (pm20) REVERT: 2 421 ARG cc_start: 0.7554 (ttp80) cc_final: 0.7248 (ptt-90) REVERT: 4 127 ASP cc_start: 0.7688 (t70) cc_final: 0.7406 (t0) REVERT: 4 177 TYR cc_start: 0.6525 (m-80) cc_final: 0.6260 (m-80) REVERT: 4 178 MET cc_start: 0.7669 (tpt) cc_final: 0.7286 (tpp) REVERT: 4 210 LYS cc_start: 0.7435 (mttt) cc_final: 0.6564 (tttt) REVERT: 4 250 ASP cc_start: 0.7897 (t70) cc_final: 0.7338 (t70) REVERT: 4 263 GLU cc_start: 0.6537 (tt0) cc_final: 0.6264 (tm-30) REVERT: 4 318 MET cc_start: 0.6997 (mmm) cc_final: 0.6630 (mmm) REVERT: 4 389 LEU cc_start: 0.8691 (mm) cc_final: 0.8490 (mm) REVERT: 5 21 THR cc_start: 0.8111 (p) cc_final: 0.7618 (t) REVERT: 5 95 PHE cc_start: 0.7519 (m-80) cc_final: 0.7174 (m-80) REVERT: 5 111 PRO cc_start: 0.6738 (Cg_exo) cc_final: 0.6405 (Cg_endo) REVERT: 5 112 GLU cc_start: 0.7372 (mp0) cc_final: 0.7131 (mp0) REVERT: 6 68 MET cc_start: 0.4869 (mtp) cc_final: 0.4562 (tmm) REVERT: 6 254 ASN cc_start: 0.6188 (t0) cc_final: 0.5680 (t0) REVERT: 6 318 MET cc_start: 0.6883 (mmm) cc_final: 0.6480 (mmm) REVERT: 6 354 ASP cc_start: 0.8318 (p0) cc_final: 0.7549 (p0) REVERT: 7 72 LYS cc_start: 0.8273 (mtpp) cc_final: 0.7705 (tptt) REVERT: 8 177 TYR cc_start: 0.7426 (m-80) cc_final: 0.7223 (m-80) REVERT: 8 202 SER cc_start: 0.8185 (p) cc_final: 0.7412 (t) REVERT: 8 314 VAL cc_start: 0.8312 (t) cc_final: 0.7903 (m) REVERT: 8 482 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7803 (mm-30) REVERT: 8 489 LEU cc_start: 0.7891 (tp) cc_final: 0.7621 (tp) outliers start: 453 outliers final: 259 residues processed: 4132 average time/residue: 1.1142 time to fit residues: 8016.4056 Evaluate side-chains 3421 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 3140 time to evaluate : 10.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 374 LYS Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 454 VAL Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 92 GLU Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 136 GLN Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 384 LYS Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 484 SER Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 49 LEU Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 66 MET Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 288 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 348 THR Chi-restraints excluded: chain P residue 444 ARG Chi-restraints excluded: chain P residue 469 SER Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain R residue 86 ASN Chi-restraints excluded: chain R residue 87 SER Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 127 ASP Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 193 VAL Chi-restraints excluded: chain R residue 206 LEU Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 332 THR Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain R residue 469 SER Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain T residue 126 GLU Chi-restraints excluded: chain T residue 159 ILE Chi-restraints excluded: chain T residue 162 ASN Chi-restraints excluded: chain T residue 287 ASP Chi-restraints excluded: chain T residue 327 THR Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 431 VAL Chi-restraints excluded: chain U residue 16 LYS Chi-restraints excluded: chain U residue 65 VAL Chi-restraints excluded: chain U residue 91 VAL Chi-restraints excluded: chain V residue 159 ILE Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 92 GLU Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain Y residue 10 LYS Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 49 LEU Chi-restraints excluded: chain Y residue 92 GLU Chi-restraints excluded: chain Y residue 106 VAL Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 355 ASN Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 348 THR Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 401 TYR Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain d residue 202 SER Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 286 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 401 TYR Chi-restraints excluded: chain d residue 443 SER Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 57 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 127 ASP Chi-restraints excluded: chain f residue 226 SER Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 166 THR Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 425 SER Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain j residue 119 VAL Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 329 VAL Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain k residue 106 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 372 ASN Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain n residue 122 ASP Chi-restraints excluded: chain n residue 136 GLN Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain n residue 297 ASN Chi-restraints excluded: chain n residue 332 THR Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 401 TYR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 150 GLN Chi-restraints excluded: chain p residue 283 THR Chi-restraints excluded: chain p residue 297 ASN Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 401 TYR Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain q residue 16 LYS Chi-restraints excluded: chain q residue 57 VAL Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 127 ASP Chi-restraints excluded: chain r residue 202 SER Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 291 LYS Chi-restraints excluded: chain r residue 297 ASN Chi-restraints excluded: chain r residue 348 THR Chi-restraints excluded: chain r residue 389 LEU Chi-restraints excluded: chain r residue 401 TYR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 124 VAL Chi-restraints excluded: chain t residue 68 MET Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 236 LEU Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 318 MET Chi-restraints excluded: chain t residue 431 VAL Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 123 GLU Chi-restraints excluded: chain v residue 159 ILE Chi-restraints excluded: chain v residue 192 SER Chi-restraints excluded: chain v residue 226 SER Chi-restraints excluded: chain w residue 49 LEU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 65 VAL Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 119 VAL Chi-restraints excluded: chain x residue 122 ASP Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 318 MET Chi-restraints excluded: chain x residue 329 VAL Chi-restraints excluded: chain x residue 380 GLU Chi-restraints excluded: chain x residue 434 GLN Chi-restraints excluded: chain x residue 466 VAL Chi-restraints excluded: chain y residue 30 LEU Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain y residue 81 LEU Chi-restraints excluded: chain y residue 126 LEU Chi-restraints excluded: chain z residue 116 ILE Chi-restraints excluded: chain z residue 137 SER Chi-restraints excluded: chain z residue 297 ASN Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 318 MET Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain z residue 398 LEU Chi-restraints excluded: chain z residue 433 ASP Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 181 LEU Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 322 GLN Chi-restraints excluded: chain 2 residue 348 THR Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 380 GLU Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 2 residue 469 SER Chi-restraints excluded: chain 3 residue 27 GLU Chi-restraints excluded: chain 3 residue 72 LYS Chi-restraints excluded: chain 4 residue 192 SER Chi-restraints excluded: chain 4 residue 206 LEU Chi-restraints excluded: chain 4 residue 208 ASN Chi-restraints excluded: chain 4 residue 245 LEU Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 286 THR Chi-restraints excluded: chain 4 residue 297 ASN Chi-restraints excluded: chain 4 residue 331 ILE Chi-restraints excluded: chain 4 residue 373 THR Chi-restraints excluded: chain 4 residue 401 TYR Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 116 LEU Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 286 THR Chi-restraints excluded: chain 6 residue 332 THR Chi-restraints excluded: chain 6 residue 348 THR Chi-restraints excluded: chain 6 residue 401 TYR Chi-restraints excluded: chain 6 residue 429 GLN Chi-restraints excluded: chain 7 residue 6 SER Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 7 residue 97 SER Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 159 ILE Chi-restraints excluded: chain 8 residue 332 THR Chi-restraints excluded: chain 8 residue 425 SER Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 832 optimal weight: 40.0000 chunk 465 optimal weight: 8.9990 chunk 1247 optimal weight: 8.9990 chunk 1020 optimal weight: 5.9990 chunk 413 optimal weight: 9.9990 chunk 1501 optimal weight: 9.9990 chunk 1621 optimal weight: 8.9990 chunk 1336 optimal weight: 30.0000 chunk 1488 optimal weight: 20.0000 chunk 511 optimal weight: 10.0000 chunk 1204 optimal weight: 7.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 465 GLN H 176 GLN H 400 HIS ** J 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 136 GLN N 269 HIS ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 409 GLN P 79 GLN R 86 ASN R 136 GLN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 162 ASN V 142 HIS V 313 HIS V 365 GLN V 388 GLN W 79 ASN X 136 GLN X 313 HIS X 365 GLN ** Y 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 60 ASN ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 111 ASN f 254 ASN ** f 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 269 HIS h 460 ASN i 61 ASN i 79 ASN i 109 GLN j 136 GLN j 142 HIS ** j 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 86 ASN l 176 GLN l 254 ASN ** l 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 429 GLN l 473 HIS n 355 ASN p 118 HIS p 254 ASN p 362 ASN q 109 GLN r 150 GLN r 313 HIS r 365 GLN r 465 GLN t 254 ASN t 269 HIS t 429 GLN ** u 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 136 GLN v 269 HIS w 61 ASN x 269 HIS x 313 HIS x 372 ASN ** y 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 313 HIS ** 2 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 388 GLN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 109 GLN 4 85 HIS 4 86 ASN 4 118 HIS 6 355 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 269 HIS 8 313 HIS 8 365 GLN 8 429 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7399 moved from start: 0.6029 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.205 135930 Z= 0.312 Angle : 0.632 12.569 184020 Z= 0.342 Chirality : 0.044 0.257 19950 Planarity : 0.007 0.141 24180 Dihedral : 5.554 89.241 18030 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 9.60 Ramachandran Plot: Outliers : 0.36 % Allowed : 2.75 % Favored : 96.89 % Rotamer: Outliers : 4.01 % Allowed : 11.30 % Favored : 84.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.33 (0.06), residues: 16590 helix: 0.93 (0.06), residues: 6570 sheet: 0.41 (0.14), residues: 1440 loop : -0.31 (0.06), residues: 8580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP x 96 HIS 0.010 0.001 HIS V 269 PHE 0.029 0.002 PHE p 151 TYR 0.027 0.002 TYR X 272 ARG 0.013 0.001 ARG e 67 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4122 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 571 poor density : 3551 time to evaluate : 12.539 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 127 ASP cc_start: 0.8109 (t70) cc_final: 0.7854 (t0) REVERT: B 220 LYS cc_start: 0.8595 (mtpp) cc_final: 0.8195 (mtpp) REVERT: B 221 TYR cc_start: 0.8817 (m-80) cc_final: 0.8505 (m-80) REVERT: B 231 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7785 (tp30) REVERT: B 377 LYS cc_start: 0.8550 (mmmt) cc_final: 0.7780 (mmmt) REVERT: B 385 LEU cc_start: 0.7800 (mt) cc_final: 0.7561 (mt) REVERT: B 421 ARG cc_start: 0.7994 (ttp-110) cc_final: 0.7690 (ttp-170) REVERT: D 177 TYR cc_start: 0.8526 (m-80) cc_final: 0.8028 (m-80) REVERT: D 377 LYS cc_start: 0.8084 (mmmt) cc_final: 0.7448 (mmmt) REVERT: D 420 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7194 (mm-30) REVERT: F 229 GLU cc_start: 0.8687 (OUTLIER) cc_final: 0.8382 (mm-30) REVERT: F 366 LYS cc_start: 0.8917 (tptm) cc_final: 0.8702 (ttpt) REVERT: F 378 GLU cc_start: 0.7795 (mt-10) cc_final: 0.7586 (mt-10) REVERT: F 456 ASP cc_start: 0.8078 (m-30) cc_final: 0.7859 (m-30) REVERT: H 178 MET cc_start: 0.7450 (mmm) cc_final: 0.7073 (mmm) REVERT: H 368 LYS cc_start: 0.8041 (ttmt) cc_final: 0.7802 (ttmt) REVERT: H 418 ASP cc_start: 0.7599 (m-30) cc_final: 0.7328 (m-30) REVERT: L 129 GLU cc_start: 0.7680 (pt0) cc_final: 0.7210 (pt0) REVERT: L 148 TYR cc_start: 0.8745 (t80) cc_final: 0.8540 (t80) REVERT: L 226 SER cc_start: 0.8347 (p) cc_final: 0.8127 (t) REVERT: L 420 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7560 (mm-30) REVERT: M 52 ARG cc_start: 0.7264 (ptp-170) cc_final: 0.6873 (mtt180) REVERT: N 80 MET cc_start: 0.6215 (tpp) cc_final: 0.5965 (tpp) REVERT: N 85 HIS cc_start: 0.8008 (m-70) cc_final: 0.7690 (m-70) REVERT: N 97 ARG cc_start: 0.8487 (mmt90) cc_final: 0.8207 (tpp-160) REVERT: N 124 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.9007 (mm) REVERT: N 136 GLN cc_start: 0.8348 (OUTLIER) cc_final: 0.8043 (mt0) REVERT: N 349 MET cc_start: 0.8314 (tpt) cc_final: 0.7925 (tpp) REVERT: N 456 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7443 (m-30) REVERT: N 482 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7889 (mm-30) REVERT: O 6 SER cc_start: 0.7037 (t) cc_final: 0.6739 (m) REVERT: O 18 ILE cc_start: 0.8849 (OUTLIER) cc_final: 0.8605 (mt) REVERT: O 96 LYS cc_start: 0.8270 (OUTLIER) cc_final: 0.7990 (mptt) REVERT: P 82 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7459 (mm-30) REVERT: P 238 LEU cc_start: 0.8759 (mt) cc_final: 0.8415 (mt) REVERT: P 380 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7915 (tt0) REVERT: P 401 TYR cc_start: 0.8892 (OUTLIER) cc_final: 0.8670 (m-10) REVERT: P 421 ARG cc_start: 0.8232 (ttp-110) cc_final: 0.7965 (ttp-170) REVERT: Q 45 GLU cc_start: 0.7081 (tt0) cc_final: 0.6583 (tt0) REVERT: Q 68 GLU cc_start: 0.8032 (mm-30) cc_final: 0.7795 (mm-30) REVERT: Q 72 LYS cc_start: 0.8385 (mtmm) cc_final: 0.7627 (tttp) REVERT: R 127 ASP cc_start: 0.8452 (OUTLIER) cc_final: 0.8211 (t0) REVERT: R 184 MET cc_start: 0.8559 (mmm) cc_final: 0.8209 (mtm) REVERT: R 232 ASP cc_start: 0.8205 (m-30) cc_final: 0.7987 (m-30) REVERT: R 297 ASN cc_start: 0.8461 (OUTLIER) cc_final: 0.8231 (m-40) REVERT: R 378 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7556 (mt-10) REVERT: R 453 GLU cc_start: 0.8115 (mt-10) cc_final: 0.7860 (tt0) REVERT: S 78 LYS cc_start: 0.5462 (mtmt) cc_final: 0.5182 (ptpt) REVERT: S 80 LYS cc_start: 0.6526 (ttmm) cc_final: 0.5946 (tttt) REVERT: S 98 LEU cc_start: 0.6739 (OUTLIER) cc_final: 0.6476 (mt) REVERT: T 82 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7827 (mm-30) REVERT: T 202 SER cc_start: 0.7749 (p) cc_final: 0.7324 (t) REVERT: T 291 LYS cc_start: 0.8427 (ttpt) cc_final: 0.7965 (mtpp) REVERT: T 345 ILE cc_start: 0.8356 (mm) cc_final: 0.8140 (mm) REVERT: T 378 GLU cc_start: 0.7827 (mt-10) cc_final: 0.7621 (mt-10) REVERT: V 80 MET cc_start: 0.6144 (tpp) cc_final: 0.5720 (tpp) REVERT: V 81 ASP cc_start: 0.7366 (OUTLIER) cc_final: 0.7134 (t70) REVERT: V 428 LYS cc_start: 0.8902 (tppt) cc_final: 0.8625 (tptp) REVERT: V 451 ARG cc_start: 0.8322 (ptm160) cc_final: 0.8011 (ttp-170) REVERT: V 458 GLU cc_start: 0.8484 (pm20) cc_final: 0.8275 (pm20) REVERT: W 74 THR cc_start: 0.8094 (m) cc_final: 0.7689 (t) REVERT: W 91 VAL cc_start: 0.8132 (t) cc_final: 0.7860 (m) REVERT: W 92 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7495 (tp30) REVERT: X 80 MET cc_start: 0.5923 (tpp) cc_final: 0.5464 (tpp) REVERT: X 154 GLU cc_start: 0.8214 (pp20) cc_final: 0.7762 (pm20) REVERT: X 349 MET cc_start: 0.8336 (tpt) cc_final: 0.8134 (tpp) REVERT: X 451 ARG cc_start: 0.7930 (ttp-110) cc_final: 0.7707 (ttm110) REVERT: Y 37 VAL cc_start: 0.8955 (t) cc_final: 0.8722 (m) REVERT: Y 67 ARG cc_start: 0.8304 (ttm110) cc_final: 0.8099 (ttp-110) REVERT: Z 82 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8109 (mm-30) REVERT: Z 127 ASP cc_start: 0.7996 (t70) cc_final: 0.7556 (t0) REVERT: Z 349 MET cc_start: 0.8518 (tpt) cc_final: 0.8263 (tpp) REVERT: a 6 SER cc_start: 0.7153 (t) cc_final: 0.6786 (m) REVERT: a 66 MET cc_start: 0.7927 (ttp) cc_final: 0.7571 (ttt) REVERT: a 93 LEU cc_start: 0.8661 (mt) cc_final: 0.8331 (mt) REVERT: a 97 SER cc_start: 0.7594 (p) cc_final: 0.7139 (m) REVERT: b 82 GLU cc_start: 0.8221 (mm-30) cc_final: 0.7727 (mm-30) REVERT: b 115 GLU cc_start: 0.7398 (mt-10) cc_final: 0.6988 (mp0) REVERT: b 231 GLU cc_start: 0.8001 (mm-30) cc_final: 0.7602 (tp30) REVERT: b 264 ASN cc_start: 0.7980 (t0) cc_final: 0.7153 (p0) REVERT: b 318 MET cc_start: 0.7487 (mmm) cc_final: 0.7168 (mmm) REVERT: c 88 GLU cc_start: 0.6901 (mt-10) cc_final: 0.6700 (mt-10) REVERT: c 118 GLU cc_start: 0.7419 (mm-30) cc_final: 0.7000 (mm-30) REVERT: d 68 MET cc_start: 0.6171 (mtp) cc_final: 0.5926 (tmm) REVERT: d 81 ASP cc_start: 0.6486 (m-30) cc_final: 0.5989 (m-30) REVERT: d 82 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7151 (mm-30) REVERT: d 107 ASP cc_start: 0.7900 (t0) cc_final: 0.7583 (t0) REVERT: d 110 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7721 (mm-30) REVERT: d 177 TYR cc_start: 0.8271 (m-80) cc_final: 0.8016 (m-80) REVERT: d 178 MET cc_start: 0.8278 (mmm) cc_final: 0.8038 (mmm) REVERT: d 211 ASP cc_start: 0.7818 (t0) cc_final: 0.7524 (t0) REVERT: d 254 ASN cc_start: 0.6195 (t0) cc_final: 0.5955 (t0) REVERT: d 297 ASN cc_start: 0.8403 (OUTLIER) cc_final: 0.8002 (m-40) REVERT: d 318 MET cc_start: 0.6755 (mmm) cc_final: 0.6424 (mmm) REVERT: d 349 MET cc_start: 0.8489 (OUTLIER) cc_final: 0.8205 (tpp) REVERT: d 469 SER cc_start: 0.8890 (OUTLIER) cc_final: 0.8440 (p) REVERT: e 21 THR cc_start: 0.8526 (p) cc_final: 0.8119 (t) REVERT: e 63 GLU cc_start: 0.7870 (pm20) cc_final: 0.7421 (pm20) REVERT: f 82 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7499 (mm-30) REVERT: f 109 ARG cc_start: 0.8336 (mtm180) cc_final: 0.8104 (mtp180) REVERT: f 247 VAL cc_start: 0.8697 (t) cc_final: 0.8214 (m) REVERT: f 314 VAL cc_start: 0.8240 (t) cc_final: 0.7957 (m) REVERT: g 61 ASN cc_start: 0.7996 (p0) cc_final: 0.7785 (p0) REVERT: h 80 MET cc_start: 0.7508 (tpp) cc_final: 0.6907 (tpp) REVERT: h 82 GLU cc_start: 0.7555 (mm-30) cc_final: 0.7266 (mm-30) REVERT: h 110 GLU cc_start: 0.8365 (mm-30) cc_final: 0.8146 (mm-30) REVERT: h 314 VAL cc_start: 0.8255 (t) cc_final: 0.7675 (m) REVERT: h 366 LYS cc_start: 0.8640 (tptp) cc_final: 0.8236 (tptp) REVERT: i 15 ILE cc_start: 0.8684 (mt) cc_final: 0.8441 (mt) REVERT: i 39 ASP cc_start: 0.7411 (t0) cc_final: 0.6977 (t0) REVERT: i 120 ARG cc_start: 0.6695 (ttt-90) cc_final: 0.5944 (ttp80) REVERT: j 100 LYS cc_start: 0.8611 (ptmm) cc_final: 0.8390 (tttm) REVERT: j 166 THR cc_start: 0.7832 (p) cc_final: 0.7230 (p) REVERT: j 197 PHE cc_start: 0.8756 (t80) cc_final: 0.8527 (t80) REVERT: j 308 GLU cc_start: 0.7482 (tt0) cc_final: 0.7204 (mt-10) REVERT: j 433 ASP cc_start: 0.7466 (p0) cc_final: 0.7235 (p0) REVERT: k 25 GLN cc_start: 0.7639 (mm-40) cc_final: 0.7356 (tm-30) REVERT: k 71 LEU cc_start: 0.8273 (mt) cc_final: 0.8059 (mt) REVERT: l 82 GLU cc_start: 0.8526 (mm-30) cc_final: 0.8302 (mm-30) REVERT: l 333 ASP cc_start: 0.8808 (m-30) cc_final: 0.8354 (t0) REVERT: l 351 LYS cc_start: 0.9036 (tttt) cc_final: 0.8733 (ttmt) REVERT: l 366 LYS cc_start: 0.8726 (ttpp) cc_final: 0.8484 (ttmt) REVERT: n 82 GLU cc_start: 0.8300 (mm-30) cc_final: 0.7862 (mm-30) REVERT: n 136 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7759 (mt0) REVERT: n 264 ASN cc_start: 0.7846 (t0) cc_final: 0.7114 (p0) REVERT: n 298 ILE cc_start: 0.8417 (mt) cc_final: 0.8122 (mt) REVERT: n 349 MET cc_start: 0.8374 (tpt) cc_final: 0.8116 (tpt) REVERT: o 58 ASP cc_start: 0.7396 (p0) cc_final: 0.7142 (p0) REVERT: o 60 ASN cc_start: 0.8498 (m-40) cc_final: 0.8250 (m-40) REVERT: o 68 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7970 (tp30) REVERT: p 82 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7377 (mm-30) REVERT: p 257 LYS cc_start: 0.7210 (mttt) cc_final: 0.6874 (ptpt) REVERT: q 111 PRO cc_start: 0.6334 (Cg_exo) cc_final: 0.6040 (Cg_endo) REVERT: r 68 MET cc_start: 0.5706 (mtp) cc_final: 0.5372 (tmm) REVERT: r 254 ASN cc_start: 0.6672 (t0) cc_final: 0.6149 (t0) REVERT: r 318 MET cc_start: 0.6785 (mmm) cc_final: 0.6466 (mmm) REVERT: r 333 ASP cc_start: 0.8420 (t0) cc_final: 0.7963 (p0) REVERT: r 422 GLU cc_start: 0.8399 (mm-30) cc_final: 0.8104 (mm-30) REVERT: s 54 THR cc_start: 0.8836 (OUTLIER) cc_final: 0.8519 (p) REVERT: t 81 ASP cc_start: 0.7244 (t0) cc_final: 0.7031 (t0) REVERT: t 82 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7708 (mm-30) REVERT: t 202 SER cc_start: 0.8181 (p) cc_final: 0.7877 (t) REVERT: t 236 LEU cc_start: 0.9055 (mm) cc_final: 0.8827 (mt) REVERT: t 264 ASN cc_start: 0.8090 (t0) cc_final: 0.7730 (t0) REVERT: t 314 VAL cc_start: 0.8215 (t) cc_final: 0.7891 (m) REVERT: u 96 LYS cc_start: 0.7822 (tppt) cc_final: 0.7612 (tmmt) REVERT: u 114 LYS cc_start: 0.7498 (tttt) cc_final: 0.7274 (ttmt) REVERT: v 79 GLN cc_start: 0.8177 (mm110) cc_final: 0.7919 (tp40) REVERT: v 80 MET cc_start: 0.7605 (tpp) cc_final: 0.7062 (tpp) REVERT: v 366 LYS cc_start: 0.8572 (tptp) cc_final: 0.8190 (tptm) REVERT: w 29 GLU cc_start: 0.7613 (tm-30) cc_final: 0.7316 (pp20) REVERT: w 96 LYS cc_start: 0.7914 (mmtt) cc_final: 0.6967 (tmmt) REVERT: x 113 LYS cc_start: 0.8800 (mtpp) cc_final: 0.8524 (mtmm) REVERT: x 127 ASP cc_start: 0.7375 (t70) cc_final: 0.7073 (t0) REVERT: x 246 ARG cc_start: 0.8664 (ttp80) cc_final: 0.8421 (ttp80) REVERT: x 351 LYS cc_start: 0.8956 (tttt) cc_final: 0.8698 (ttmt) REVERT: x 380 GLU cc_start: 0.8219 (OUTLIER) cc_final: 0.7952 (tt0) REVERT: x 414 LYS cc_start: 0.4790 (pttp) cc_final: 0.4007 (mmmm) REVERT: y 58 ASP cc_start: 0.7990 (p0) cc_final: 0.7669 (p0) REVERT: y 63 GLU cc_start: 0.8543 (pm20) cc_final: 0.8249 (pt0) REVERT: y 71 LEU cc_start: 0.7806 (mt) cc_final: 0.7263 (mt) REVERT: y 97 SER cc_start: 0.8136 (p) cc_final: 0.7598 (m) REVERT: z 92 MET cc_start: 0.8058 (tpp) cc_final: 0.7602 (ttt) REVERT: z 124 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8688 (mm) REVERT: z 177 TYR cc_start: 0.7238 (m-80) cc_final: 0.6979 (m-80) REVERT: z 285 LEU cc_start: 0.9014 (mt) cc_final: 0.8738 (mt) REVERT: z 298 ILE cc_start: 0.8415 (mp) cc_final: 0.8057 (mm) REVERT: z 333 ASP cc_start: 0.8692 (m-30) cc_final: 0.8244 (t0) REVERT: z 351 LYS cc_start: 0.9099 (tttt) cc_final: 0.8799 (ttmt) REVERT: z 378 GLU cc_start: 0.8422 (tt0) cc_final: 0.8128 (tt0) REVERT: z 393 MET cc_start: 0.8583 (mmm) cc_final: 0.8367 (mmm) REVERT: 2 82 GLU cc_start: 0.8000 (mm-30) cc_final: 0.7444 (mm-30) REVERT: 2 205 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7345 (tp30) REVERT: 2 259 PHE cc_start: 0.2926 (t80) cc_final: 0.2712 (t80) REVERT: 2 318 MET cc_start: 0.6771 (mmm) cc_final: 0.6556 (mmm) REVERT: 2 364 ILE cc_start: 0.8928 (mm) cc_final: 0.8677 (mm) REVERT: 3 60 ASN cc_start: 0.8518 (m-40) cc_final: 0.8301 (m-40) REVERT: 4 175 LEU cc_start: 0.8718 (OUTLIER) cc_final: 0.8366 (mp) REVERT: 4 193 VAL cc_start: 0.8845 (OUTLIER) cc_final: 0.8587 (m) REVERT: 4 210 LYS cc_start: 0.7794 (mttt) cc_final: 0.6866 (tttt) REVERT: 4 232 ASP cc_start: 0.7707 (OUTLIER) cc_final: 0.7370 (t0) REVERT: 4 250 ASP cc_start: 0.7864 (t70) cc_final: 0.7558 (t70) REVERT: 4 451 ARG cc_start: 0.6372 (mpt-90) cc_final: 0.6134 (mpt-90) REVERT: 5 63 GLU cc_start: 0.7793 (pm20) cc_final: 0.7265 (pm20) REVERT: 5 67 ARG cc_start: 0.8220 (ptp-170) cc_final: 0.7985 (ptp-170) REVERT: 5 111 PRO cc_start: 0.6771 (Cg_exo) cc_final: 0.6323 (Cg_endo) REVERT: 6 68 MET cc_start: 0.5171 (mtp) cc_final: 0.4841 (tmm) REVERT: 6 82 GLU cc_start: 0.7979 (mm-30) cc_final: 0.7462 (mt-10) REVERT: 6 254 ASN cc_start: 0.6914 (t0) cc_final: 0.6381 (t0) REVERT: 6 318 MET cc_start: 0.6724 (mmm) cc_final: 0.6460 (mmm) REVERT: 6 380 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7488 (tt0) REVERT: 6 451 ARG cc_start: 0.7568 (ttm110) cc_final: 0.7267 (mpt-90) REVERT: 7 72 LYS cc_start: 0.8288 (mtpp) cc_final: 0.7653 (tptt) REVERT: 8 202 SER cc_start: 0.8423 (p) cc_final: 0.7671 (t) REVERT: 8 253 GLU cc_start: 0.7795 (mp0) cc_final: 0.7566 (mm-30) REVERT: 8 314 VAL cc_start: 0.8366 (t) cc_final: 0.8008 (m) REVERT: 8 368 LYS cc_start: 0.8573 (mttt) cc_final: 0.8335 (mttp) REVERT: 8 428 LYS cc_start: 0.8969 (tppt) cc_final: 0.8731 (tptp) outliers start: 571 outliers final: 367 residues processed: 3847 average time/residue: 1.0953 time to fit residues: 7345.3673 Evaluate side-chains 3469 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 3079 time to evaluate : 10.782 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 137 SER Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 417 GLN Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 369 VAL Chi-restraints excluded: chain H residue 123 GLU Chi-restraints excluded: chain H residue 126 GLU Chi-restraints excluded: chain H residue 454 VAL Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain L residue 223 LYS Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 85 GLU Chi-restraints excluded: chain M residue 92 GLU Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 136 GLN Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 374 LYS Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 384 LYS Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 441 VAL Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 70 GLU Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 96 LYS Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 288 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 348 THR Chi-restraints excluded: chain P residue 369 VAL Chi-restraints excluded: chain P residue 380 GLU Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 467 SER Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 49 LEU Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 127 ASP Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 332 THR Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 287 ASP Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain U residue 6 SER Chi-restraints excluded: chain U residue 16 LYS Chi-restraints excluded: chain U residue 39 ASP Chi-restraints excluded: chain U residue 65 VAL Chi-restraints excluded: chain U residue 72 LYS Chi-restraints excluded: chain U residue 73 ILE Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain V residue 81 ASP Chi-restraints excluded: chain V residue 92 MET Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 365 GLN Chi-restraints excluded: chain V residue 440 ASP Chi-restraints excluded: chain V residue 456 ASP Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 92 MET Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 169 THR Chi-restraints excluded: chain X residue 193 VAL Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 244 LEU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 372 ASN Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 56 THR Chi-restraints excluded: chain a residue 61 ASN Chi-restraints excluded: chain a residue 65 VAL Chi-restraints excluded: chain a residue 73 ILE Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 119 VAL Chi-restraints excluded: chain b residue 137 SER Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 348 THR Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 55 VAL Chi-restraints excluded: chain c residue 57 VAL Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 349 MET Chi-restraints excluded: chain d residue 389 LEU Chi-restraints excluded: chain d residue 417 GLN Chi-restraints excluded: chain d residue 443 SER Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 57 VAL Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 124 VAL Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 127 ASP Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 318 MET Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 410 ILE Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 454 VAL Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 49 LEU Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 154 GLU Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 329 VAL Chi-restraints excluded: chain j residue 363 SER Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain k residue 97 SER Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 318 MET Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 372 ASN Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 428 LYS Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 56 THR Chi-restraints excluded: chain m residue 58 ASP Chi-restraints excluded: chain m residue 65 VAL Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 136 GLN Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 297 ASN Chi-restraints excluded: chain n residue 314 VAL Chi-restraints excluded: chain n residue 329 VAL Chi-restraints excluded: chain n residue 353 SER Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 86 ASN Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 269 HIS Chi-restraints excluded: chain p residue 283 THR Chi-restraints excluded: chain p residue 286 THR Chi-restraints excluded: chain p residue 297 ASN Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 127 ASP Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 332 THR Chi-restraints excluded: chain r residue 348 THR Chi-restraints excluded: chain r residue 389 LEU Chi-restraints excluded: chain s residue 18 ILE Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 54 THR Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 98 LEU Chi-restraints excluded: chain s residue 124 VAL Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 101 LEU Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 318 MET Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 456 ASP Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 72 LYS Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 123 GLU Chi-restraints excluded: chain v residue 226 SER Chi-restraints excluded: chain v residue 227 LEU Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 341 GLU Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 119 VAL Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 318 MET Chi-restraints excluded: chain x residue 380 GLU Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 466 VAL Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain y residue 65 VAL Chi-restraints excluded: chain y residue 126 LEU Chi-restraints excluded: chain z residue 114 VAL Chi-restraints excluded: chain z residue 116 ILE Chi-restraints excluded: chain z residue 119 VAL Chi-restraints excluded: chain z residue 124 LEU Chi-restraints excluded: chain z residue 137 SER Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 318 MET Chi-restraints excluded: chain z residue 373 THR Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain z residue 419 LEU Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 175 LEU Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 292 TYR Chi-restraints excluded: chain 2 residue 348 THR Chi-restraints excluded: chain 2 residue 353 SER Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 402 VAL Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 2 residue 467 SER Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 4 residue 86 ASN Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 175 LEU Chi-restraints excluded: chain 4 residue 192 SER Chi-restraints excluded: chain 4 residue 193 VAL Chi-restraints excluded: chain 4 residue 214 SER Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 286 THR Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 373 THR Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 57 VAL Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 202 SER Chi-restraints excluded: chain 6 residue 206 LEU Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 332 THR Chi-restraints excluded: chain 6 residue 348 THR Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 7 residue 6 SER Chi-restraints excluded: chain 7 residue 77 VAL Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 7 residue 98 LEU Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 332 THR Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1483 optimal weight: 9.9990 chunk 1128 optimal weight: 20.0000 chunk 779 optimal weight: 8.9990 chunk 166 optimal weight: 50.0000 chunk 716 optimal weight: 5.9990 chunk 1007 optimal weight: 20.0000 chunk 1506 optimal weight: 20.0000 chunk 1594 optimal weight: 4.9990 chunk 787 optimal weight: 30.0000 chunk 1427 optimal weight: 9.9990 chunk 429 optimal weight: 20.0000 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 150 GLN D 372 ASN F 136 GLN F 365 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 61 ASN N 136 GLN ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 79 GLN ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 465 GLN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 61 ASN V 85 HIS ** V 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 136 GLN V 142 HIS V 176 GLN V 365 GLN V 409 GLN ** V 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 79 ASN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 269 HIS ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 112 ASN ** b 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 355 ASN b 436 ASN d 313 HIS e 94 ASN f 313 HIS f 355 ASN ** f 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 79 ASN j 136 GLN j 409 GLN j 436 ASN ** k 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 90 GLN l 176 GLN l 254 ASN l 313 HIS ** l 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 ASN m 61 ASN n 136 GLN o 61 ASN p 254 ASN p 313 HIS r 313 HIS v 136 GLN x 176 GLN x 372 ASN z 313 HIS z 355 ASN 2 355 ASN 2 409 GLN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 86 ASN ** 4 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 176 GLN 4 355 ASN ** 4 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 85 HIS 6 355 ASN ** 6 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 436 ASN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 429 GLN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7466 moved from start: 0.6908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 135930 Z= 0.283 Angle : 0.608 13.936 184020 Z= 0.322 Chirality : 0.044 0.221 19950 Planarity : 0.006 0.090 24180 Dihedral : 5.492 89.717 18030 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.22 % Allowed : 2.46 % Favored : 97.32 % Rotamer: Outliers : 4.27 % Allowed : 13.18 % Favored : 82.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.42 (0.06), residues: 16590 helix: 1.06 (0.06), residues: 6600 sheet: 0.62 (0.14), residues: 1440 loop : -0.34 (0.06), residues: 8550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP X 96 HIS 0.017 0.001 HIS 4 85 PHE 0.027 0.002 PHE n 243 TYR 0.029 0.002 TYR 8 464 ARG 0.011 0.001 ARG e 67 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3909 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 608 poor density : 3301 time to evaluate : 10.856 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 127 ASP cc_start: 0.8139 (t70) cc_final: 0.7848 (t0) REVERT: B 133 GLU cc_start: 0.7755 (pm20) cc_final: 0.7492 (pm20) REVERT: B 220 LYS cc_start: 0.8575 (mtpp) cc_final: 0.8313 (mttp) REVERT: B 221 TYR cc_start: 0.8796 (m-80) cc_final: 0.8580 (m-80) REVERT: B 377 LYS cc_start: 0.8601 (mmmt) cc_final: 0.7762 (mmmt) REVERT: B 385 LEU cc_start: 0.7796 (mt) cc_final: 0.7535 (mt) REVERT: D 177 TYR cc_start: 0.8539 (m-80) cc_final: 0.7884 (m-80) REVERT: D 420 GLU cc_start: 0.7751 (mt-10) cc_final: 0.7471 (mm-30) REVERT: F 150 GLN cc_start: 0.8633 (tp-100) cc_final: 0.8227 (tm-30) REVERT: F 177 TYR cc_start: 0.8645 (m-80) cc_final: 0.8255 (m-80) REVERT: F 229 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8283 (mm-30) REVERT: F 374 LYS cc_start: 0.8128 (mtpt) cc_final: 0.7911 (tttt) REVERT: F 378 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7753 (mt-10) REVERT: F 421 ARG cc_start: 0.8342 (ttp-110) cc_final: 0.8105 (ttp-110) REVERT: H 372 ASN cc_start: 0.8255 (p0) cc_final: 0.7953 (p0) REVERT: J 458 GLU cc_start: 0.8416 (pm20) cc_final: 0.8151 (pm20) REVERT: K 51 GLU cc_start: 0.7873 (mp0) cc_final: 0.7669 (tp30) REVERT: L 129 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7068 (pt0) REVERT: M 71 LEU cc_start: 0.8226 (mt) cc_final: 0.7975 (mt) REVERT: N 349 MET cc_start: 0.8331 (tpt) cc_final: 0.7983 (tpp) REVERT: N 456 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7454 (m-30) REVERT: N 482 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7856 (mm-30) REVERT: O 6 SER cc_start: 0.7188 (t) cc_final: 0.6892 (m) REVERT: O 18 ILE cc_start: 0.8915 (OUTLIER) cc_final: 0.8501 (mt) REVERT: O 96 LYS cc_start: 0.8345 (OUTLIER) cc_final: 0.8091 (mptt) REVERT: P 82 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7494 (mm-30) REVERT: P 115 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7248 (mp0) REVERT: P 380 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7869 (tt0) REVERT: P 401 TYR cc_start: 0.8895 (OUTLIER) cc_final: 0.8668 (m-10) REVERT: Q 72 LYS cc_start: 0.8393 (mtmm) cc_final: 0.7639 (tttp) REVERT: Q 96 LYS cc_start: 0.8146 (mptt) cc_final: 0.7690 (tppt) REVERT: R 100 LYS cc_start: 0.8690 (tptt) cc_final: 0.8422 (tptt) REVERT: R 105 ARG cc_start: 0.8187 (ttm110) cc_final: 0.7830 (mtt90) REVERT: R 127 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8219 (t0) REVERT: R 212 LEU cc_start: 0.8092 (mt) cc_final: 0.7808 (mt) REVERT: R 297 ASN cc_start: 0.8288 (OUTLIER) cc_final: 0.8025 (m-40) REVERT: R 333 ASP cc_start: 0.8496 (t0) cc_final: 0.8229 (p0) REVERT: R 378 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7675 (mt-10) REVERT: R 453 GLU cc_start: 0.8116 (mt-10) cc_final: 0.7852 (tt0) REVERT: S 33 LYS cc_start: 0.7633 (mtpp) cc_final: 0.7304 (mtpt) REVERT: S 61 ASN cc_start: 0.7852 (p0) cc_final: 0.7541 (p0) REVERT: T 82 GLU cc_start: 0.8208 (mm-30) cc_final: 0.7932 (mm-30) REVERT: T 90 GLN cc_start: 0.8071 (OUTLIER) cc_final: 0.7610 (mm110) REVERT: T 110 GLU cc_start: 0.8353 (mm-30) cc_final: 0.8146 (mm-30) REVERT: T 111 ASN cc_start: 0.8495 (m-40) cc_final: 0.8007 (m-40) REVERT: T 202 SER cc_start: 0.8103 (p) cc_final: 0.7623 (t) REVERT: T 291 LYS cc_start: 0.8453 (ttpt) cc_final: 0.8092 (mtpp) REVERT: T 378 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7766 (mt-10) REVERT: U 96 LYS cc_start: 0.7917 (mmtt) cc_final: 0.7507 (mmtm) REVERT: V 80 MET cc_start: 0.6195 (tpp) cc_final: 0.5773 (tpp) REVERT: V 81 ASP cc_start: 0.7446 (t70) cc_final: 0.7224 (t70) REVERT: V 177 TYR cc_start: 0.8694 (m-80) cc_final: 0.8458 (m-80) REVERT: V 428 LYS cc_start: 0.8925 (tppt) cc_final: 0.8687 (tptp) REVERT: V 429 GLN cc_start: 0.8503 (tt0) cc_final: 0.7829 (tt0) REVERT: V 451 ARG cc_start: 0.8394 (ptm160) cc_final: 0.8006 (ttp-170) REVERT: W 50 GLU cc_start: 0.8486 (pm20) cc_final: 0.7743 (mt-10) REVERT: W 51 GLU cc_start: 0.8282 (mm-30) cc_final: 0.8004 (tp30) REVERT: W 70 GLU cc_start: 0.7474 (pm20) cc_final: 0.7208 (pm20) REVERT: W 74 THR cc_start: 0.8099 (m) cc_final: 0.7875 (t) REVERT: X 80 MET cc_start: 0.6086 (tpp) cc_final: 0.5628 (tpp) REVERT: X 127 ASP cc_start: 0.7880 (t70) cc_final: 0.7657 (t70) REVERT: X 154 GLU cc_start: 0.8292 (pp20) cc_final: 0.8012 (pm20) REVERT: X 485 LEU cc_start: 0.8785 (mt) cc_final: 0.8577 (mt) REVERT: Y 67 ARG cc_start: 0.8349 (ttm110) cc_final: 0.8149 (ttm170) REVERT: Z 82 GLU cc_start: 0.8387 (mm-30) cc_final: 0.8064 (mm-30) REVERT: Z 116 ILE cc_start: 0.8974 (OUTLIER) cc_final: 0.8771 (mm) REVERT: Z 127 ASP cc_start: 0.8058 (t70) cc_final: 0.7625 (t0) REVERT: Z 133 GLU cc_start: 0.7709 (pm20) cc_final: 0.7499 (pm20) REVERT: Z 349 MET cc_start: 0.8514 (tpt) cc_final: 0.8228 (tpp) REVERT: Z 393 MET cc_start: 0.8380 (mmm) cc_final: 0.8120 (mmm) REVERT: a 6 SER cc_start: 0.7300 (t) cc_final: 0.7087 (m) REVERT: a 28 VAL cc_start: 0.8091 (t) cc_final: 0.7858 (p) REVERT: a 63 GLU cc_start: 0.8383 (pm20) cc_final: 0.7789 (mt-10) REVERT: a 93 LEU cc_start: 0.8790 (mt) cc_final: 0.8525 (mt) REVERT: a 97 SER cc_start: 0.7617 (p) cc_final: 0.7358 (m) REVERT: b 82 GLU cc_start: 0.8285 (mm-30) cc_final: 0.7794 (mm-30) REVERT: b 115 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: b 127 ASP cc_start: 0.8147 (t70) cc_final: 0.7895 (t0) REVERT: b 184 MET cc_start: 0.8697 (mtp) cc_final: 0.8494 (mtp) REVERT: b 318 MET cc_start: 0.7216 (mmm) cc_final: 0.6901 (mmm) REVERT: b 375 GLU cc_start: 0.8513 (mp0) cc_final: 0.8283 (pm20) REVERT: c 58 ASP cc_start: 0.7768 (p0) cc_final: 0.7520 (p0) REVERT: c 88 GLU cc_start: 0.7002 (mt-10) cc_final: 0.6767 (mt-10) REVERT: c 118 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7141 (mm-30) REVERT: d 68 MET cc_start: 0.6414 (mtp) cc_final: 0.6188 (tmm) REVERT: d 80 MET cc_start: 0.7929 (tpt) cc_final: 0.7668 (tpt) REVERT: d 81 ASP cc_start: 0.6425 (m-30) cc_final: 0.5751 (m-30) REVERT: d 82 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7281 (mm-30) REVERT: d 105 ARG cc_start: 0.8255 (ttm110) cc_final: 0.7936 (mtt90) REVERT: d 110 GLU cc_start: 0.8215 (mm-30) cc_final: 0.8003 (mm-30) REVERT: d 113 LYS cc_start: 0.8257 (mttp) cc_final: 0.7987 (mttp) REVERT: d 193 VAL cc_start: 0.9105 (OUTLIER) cc_final: 0.8761 (m) REVERT: d 211 ASP cc_start: 0.8092 (t0) cc_final: 0.7864 (t0) REVERT: d 297 ASN cc_start: 0.8431 (OUTLIER) cc_final: 0.8032 (m110) REVERT: d 318 MET cc_start: 0.6516 (mmm) cc_final: 0.6221 (mmm) REVERT: d 469 SER cc_start: 0.8970 (OUTLIER) cc_final: 0.8644 (p) REVERT: e 52 ARG cc_start: 0.8052 (OUTLIER) cc_final: 0.6719 (ttp-170) REVERT: e 63 GLU cc_start: 0.7932 (pm20) cc_final: 0.7638 (pm20) REVERT: e 70 GLU cc_start: 0.7777 (pm20) cc_final: 0.7317 (pm20) REVERT: e 88 GLU cc_start: 0.7035 (mt-10) cc_final: 0.6678 (mp0) REVERT: f 81 ASP cc_start: 0.7181 (m-30) cc_final: 0.6952 (m-30) REVERT: f 82 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7582 (mm-30) REVERT: f 107 ASP cc_start: 0.7894 (t0) cc_final: 0.7567 (t0) REVERT: f 110 GLU cc_start: 0.8582 (mm-30) cc_final: 0.8264 (mm-30) REVERT: f 314 VAL cc_start: 0.8383 (t) cc_final: 0.8139 (m) REVERT: f 378 GLU cc_start: 0.8042 (mt-10) cc_final: 0.7640 (mt-10) REVERT: h 80 MET cc_start: 0.7374 (tpp) cc_final: 0.6559 (tpp) REVERT: h 115 GLU cc_start: 0.7430 (mp0) cc_final: 0.7175 (mp0) REVERT: h 196 GLU cc_start: 0.7711 (mp0) cc_final: 0.7337 (mp0) REVERT: h 314 VAL cc_start: 0.8243 (t) cc_final: 0.7827 (m) REVERT: h 366 LYS cc_start: 0.8703 (tptp) cc_final: 0.8367 (tptp) REVERT: h 428 LYS cc_start: 0.9000 (tppt) cc_final: 0.8747 (tttp) REVERT: i 15 ILE cc_start: 0.8847 (mt) cc_final: 0.8620 (mt) REVERT: i 39 ASP cc_start: 0.7472 (t0) cc_final: 0.6996 (t0) REVERT: i 120 ARG cc_start: 0.6866 (ttt-90) cc_final: 0.6099 (ttp80) REVERT: j 349 MET cc_start: 0.8494 (tpt) cc_final: 0.8247 (tpp) REVERT: j 458 GLU cc_start: 0.8373 (pm20) cc_final: 0.8168 (pm20) REVERT: k 25 GLN cc_start: 0.7630 (mm-40) cc_final: 0.7342 (tm-30) REVERT: k 120 ARG cc_start: 0.6777 (ttt-90) cc_final: 0.5988 (ttp80) REVERT: l 68 MET cc_start: 0.6630 (ttm) cc_final: 0.6328 (tmm) REVERT: l 80 MET cc_start: 0.7710 (tpp) cc_final: 0.7064 (tpp) REVERT: l 92 MET cc_start: 0.7768 (OUTLIER) cc_final: 0.7550 (ttm) REVERT: l 110 GLU cc_start: 0.8242 (mm-30) cc_final: 0.8039 (mm-30) REVERT: l 205 GLU cc_start: 0.7398 (mp0) cc_final: 0.7123 (mm-30) REVERT: l 351 LYS cc_start: 0.9056 (tttt) cc_final: 0.8731 (ttmt) REVERT: l 366 LYS cc_start: 0.8788 (ttpp) cc_final: 0.8515 (ttmt) REVERT: l 458 GLU cc_start: 0.8354 (pm20) cc_final: 0.8128 (pm20) REVERT: m 57 VAL cc_start: 0.8932 (t) cc_final: 0.8636 (p) REVERT: m 91 VAL cc_start: 0.7873 (t) cc_final: 0.7227 (p) REVERT: n 82 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7908 (mm-30) REVERT: n 205 GLU cc_start: 0.7295 (mp0) cc_final: 0.6895 (mm-30) REVERT: n 231 GLU cc_start: 0.8073 (tp30) cc_final: 0.7670 (tp30) REVERT: n 264 ASN cc_start: 0.7926 (t0) cc_final: 0.7190 (p0) REVERT: n 310 LEU cc_start: 0.8288 (mm) cc_final: 0.8066 (mt) REVERT: n 349 MET cc_start: 0.8384 (tpt) cc_final: 0.7848 (tpp) REVERT: n 421 ARG cc_start: 0.8258 (ttp80) cc_final: 0.7960 (ptt-90) REVERT: o 60 ASN cc_start: 0.8584 (m-40) cc_final: 0.8343 (m-40) REVERT: o 68 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7956 (tp30) REVERT: o 96 LYS cc_start: 0.7383 (mmtt) cc_final: 0.6752 (mmtt) REVERT: p 82 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7372 (mm-30) REVERT: r 68 MET cc_start: 0.5889 (mtp) cc_final: 0.5590 (tmm) REVERT: r 82 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7180 (mm-30) REVERT: r 254 ASN cc_start: 0.7165 (t0) cc_final: 0.6523 (t0) REVERT: r 318 MET cc_start: 0.6440 (mmm) cc_final: 0.6180 (mmm) REVERT: r 448 ARG cc_start: 0.8650 (tpt-90) cc_final: 0.8269 (ttt-90) REVERT: t 82 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7805 (mm-30) REVERT: t 202 SER cc_start: 0.8359 (p) cc_final: 0.7989 (t) REVERT: t 264 ASN cc_start: 0.8326 (t0) cc_final: 0.8024 (t0) REVERT: t 314 VAL cc_start: 0.8323 (t) cc_final: 0.8005 (m) REVERT: u 114 LYS cc_start: 0.7497 (tttt) cc_final: 0.7281 (ttmt) REVERT: u 120 ARG cc_start: 0.6978 (ttt90) cc_final: 0.6523 (tmm160) REVERT: v 79 GLN cc_start: 0.8144 (mm110) cc_final: 0.7910 (tp40) REVERT: v 80 MET cc_start: 0.7459 (tpp) cc_final: 0.7139 (tpp) REVERT: v 192 SER cc_start: 0.8797 (OUTLIER) cc_final: 0.8585 (p) REVERT: v 366 LYS cc_start: 0.8608 (tptp) cc_final: 0.8284 (tptm) REVERT: x 113 LYS cc_start: 0.8796 (mtpp) cc_final: 0.8531 (mtmm) REVERT: x 127 ASP cc_start: 0.7434 (t70) cc_final: 0.7139 (t0) REVERT: x 177 TYR cc_start: 0.7524 (m-80) cc_final: 0.7201 (m-80) REVERT: x 184 MET cc_start: 0.8840 (mtm) cc_final: 0.8565 (mtp) REVERT: x 351 LYS cc_start: 0.8930 (tttt) cc_final: 0.8709 (ttmt) REVERT: x 380 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7920 (tt0) REVERT: x 414 LYS cc_start: 0.4647 (pttp) cc_final: 0.3908 (mmmt) REVERT: y 58 ASP cc_start: 0.8128 (p0) cc_final: 0.7757 (p0) REVERT: y 63 GLU cc_start: 0.8444 (pm20) cc_final: 0.8127 (pt0) REVERT: y 71 LEU cc_start: 0.7896 (mt) cc_final: 0.7255 (mt) REVERT: y 97 SER cc_start: 0.7930 (p) cc_final: 0.7661 (m) REVERT: z 205 GLU cc_start: 0.7696 (mp0) cc_final: 0.7217 (mm-30) REVERT: z 261 TYR cc_start: 0.7179 (t80) cc_final: 0.6865 (t80) REVERT: z 264 ASN cc_start: 0.7912 (t0) cc_final: 0.7175 (p0) REVERT: z 298 ILE cc_start: 0.8532 (OUTLIER) cc_final: 0.8243 (mm) REVERT: z 333 ASP cc_start: 0.8763 (m-30) cc_final: 0.8085 (t0) REVERT: z 351 LYS cc_start: 0.9060 (tttt) cc_final: 0.8846 (ttmt) REVERT: z 380 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7957 (tt0) REVERT: z 393 MET cc_start: 0.8555 (mmm) cc_final: 0.8332 (mmm) REVERT: 1 66 MET cc_start: 0.7678 (ttp) cc_final: 0.7384 (ttt) REVERT: 2 82 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7676 (mm-30) REVERT: 2 205 GLU cc_start: 0.7827 (mm-30) cc_final: 0.7458 (tp30) REVERT: 2 210 LYS cc_start: 0.7557 (mttt) cc_final: 0.6434 (tttt) REVERT: 2 338 GLU cc_start: 0.8135 (tp30) cc_final: 0.7891 (tp30) REVERT: 4 82 GLU cc_start: 0.7739 (mm-30) cc_final: 0.7244 (mm-30) REVERT: 4 184 MET cc_start: 0.8895 (ttm) cc_final: 0.8588 (mtp) REVERT: 4 210 LYS cc_start: 0.7892 (mttt) cc_final: 0.6850 (tttt) REVERT: 4 232 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7640 (t70) REVERT: 4 234 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7839 (ttm110) REVERT: 4 250 ASP cc_start: 0.7858 (t70) cc_final: 0.7544 (t70) REVERT: 4 257 LYS cc_start: 0.6900 (mtmt) cc_final: 0.6550 (ptpt) REVERT: 4 261 TYR cc_start: 0.7315 (t80) cc_final: 0.6911 (t80) REVERT: 4 335 LYS cc_start: 0.8794 (OUTLIER) cc_final: 0.8207 (mppt) REVERT: 4 417 GLN cc_start: 0.8210 (OUTLIER) cc_final: 0.7622 (pm20) REVERT: 5 63 GLU cc_start: 0.7919 (pm20) cc_final: 0.7480 (pm20) REVERT: 5 67 ARG cc_start: 0.8290 (ptp-170) cc_final: 0.7980 (ptp-170) REVERT: 5 112 GLU cc_start: 0.6678 (mp0) cc_final: 0.6227 (mp0) REVERT: 6 68 MET cc_start: 0.5523 (mtp) cc_final: 0.5190 (tmm) REVERT: 6 82 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7521 (mt-10) REVERT: 6 254 ASN cc_start: 0.7364 (t0) cc_final: 0.6784 (t0) REVERT: 6 318 MET cc_start: 0.6280 (mmm) cc_final: 0.6033 (mmm) REVERT: 6 380 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7632 (tt0) REVERT: 6 451 ARG cc_start: 0.7739 (ttm110) cc_final: 0.7470 (mpt-90) REVERT: 8 92 MET cc_start: 0.8316 (tpp) cc_final: 0.7896 (ttm) REVERT: 8 202 SER cc_start: 0.8438 (p) cc_final: 0.7789 (t) REVERT: 8 247 VAL cc_start: 0.8846 (t) cc_final: 0.8291 (m) REVERT: 8 314 VAL cc_start: 0.8361 (t) cc_final: 0.7972 (m) REVERT: 8 338 GLU cc_start: 0.7892 (tp30) cc_final: 0.7674 (tp30) REVERT: 8 368 LYS cc_start: 0.8578 (mttt) cc_final: 0.8339 (mttp) REVERT: 8 428 LYS cc_start: 0.8995 (tppt) cc_final: 0.8737 (tptp) outliers start: 608 outliers final: 429 residues processed: 3629 average time/residue: 1.1147 time to fit residues: 7080.5219 Evaluate side-chains 3448 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 456 poor density : 2992 time to evaluate : 10.851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 137 SER Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 374 LYS Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 417 GLN Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 129 GLU Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 365 GLN Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 365 GLN Chi-restraints excluded: chain F residue 369 VAL Chi-restraints excluded: chain H residue 123 GLU Chi-restraints excluded: chain H residue 126 GLU Chi-restraints excluded: chain H residue 215 THR Chi-restraints excluded: chain H residue 381 THR Chi-restraints excluded: chain H residue 456 ASP Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain J residue 169 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain J residue 460 ASN Chi-restraints excluded: chain L residue 129 GLU Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 419 LEU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 61 ASN Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 85 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 234 ARG Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 441 VAL Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 96 LYS Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 202 SER Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain P residue 269 HIS Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 348 THR Chi-restraints excluded: chain P residue 378 GLU Chi-restraints excluded: chain P residue 380 GLU Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 467 SER Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 94 SER Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 127 ASP Chi-restraints excluded: chain R residue 206 LEU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 332 THR Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 56 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 91 VAL Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 90 GLN Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 287 ASP Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain U residue 6 SER Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 16 LYS Chi-restraints excluded: chain U residue 39 ASP Chi-restraints excluded: chain U residue 65 VAL Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 220 LYS Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 454 VAL Chi-restraints excluded: chain V residue 460 ASN Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 92 GLU Chi-restraints excluded: chain W residue 97 SER Chi-restraints excluded: chain X residue 103 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain X residue 456 ASP Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 92 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 106 VAL Chi-restraints excluded: chain Z residue 83 ILE Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 229 GLU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 314 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 50 GLU Chi-restraints excluded: chain a residue 56 THR Chi-restraints excluded: chain a residue 61 ASN Chi-restraints excluded: chain a residue 65 VAL Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 269 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 348 THR Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 378 GLU Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 57 VAL Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 193 VAL Chi-restraints excluded: chain d residue 206 LEU Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 286 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 331 ILE Chi-restraints excluded: chain d residue 389 LEU Chi-restraints excluded: chain d residue 419 LEU Chi-restraints excluded: chain d residue 443 SER Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 35 LEU Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 57 VAL Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 124 VAL Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 124 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 364 ILE Chi-restraints excluded: chain f residue 401 TYR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 410 ILE Chi-restraints excluded: chain f residue 443 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain g residue 98 LEU Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 154 GLU Chi-restraints excluded: chain h residue 166 THR Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 287 ASP Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 298 ILE Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 329 VAL Chi-restraints excluded: chain j residue 372 ASN Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain k residue 13 ILE Chi-restraints excluded: chain k residue 35 LEU Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain k residue 97 SER Chi-restraints excluded: chain k residue 106 VAL Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 318 MET Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 372 ASN Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 56 THR Chi-restraints excluded: chain m residue 60 ASN Chi-restraints excluded: chain m residue 65 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 83 ILE Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 297 ASN Chi-restraints excluded: chain n residue 312 VAL Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 57 VAL Chi-restraints excluded: chain o residue 92 GLU Chi-restraints excluded: chain o residue 93 LEU Chi-restraints excluded: chain p residue 122 ASP Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 283 THR Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 369 VAL Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 401 TYR Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 11 GLU Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 55 VAL Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 291 LYS Chi-restraints excluded: chain r residue 332 THR Chi-restraints excluded: chain r residue 348 THR Chi-restraints excluded: chain r residue 389 LEU Chi-restraints excluded: chain s residue 13 ILE Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 98 LEU Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain s residue 124 VAL Chi-restraints excluded: chain t residue 82 GLU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 101 LEU Chi-restraints excluded: chain t residue 215 THR Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 456 ASP Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 14 ASN Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 72 LYS Chi-restraints excluded: chain u residue 73 ILE Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 123 GLU Chi-restraints excluded: chain v residue 192 SER Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 318 MET Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 119 VAL Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 318 MET Chi-restraints excluded: chain x residue 380 GLU Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 16 LYS Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain y residue 100 ASP Chi-restraints excluded: chain y residue 126 LEU Chi-restraints excluded: chain z residue 104 ASP Chi-restraints excluded: chain z residue 119 VAL Chi-restraints excluded: chain z residue 137 SER Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 298 ILE Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 318 MET Chi-restraints excluded: chain z residue 329 VAL Chi-restraints excluded: chain z residue 373 THR Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 86 ASN Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 137 SER Chi-restraints excluded: chain 2 residue 230 SER Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 348 THR Chi-restraints excluded: chain 2 residue 353 SER Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 431 VAL Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 2 residue 469 SER Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 234 ARG Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 331 ILE Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 373 THR Chi-restraints excluded: chain 4 residue 417 GLN Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 72 LYS Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 202 SER Chi-restraints excluded: chain 6 residue 206 LEU Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 332 THR Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 7 residue 13 ILE Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 7 residue 91 VAL Chi-restraints excluded: chain 7 residue 98 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 103 VAL Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 332 THR Chi-restraints excluded: chain 8 residue 355 ASN Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1328 optimal weight: 40.0000 chunk 905 optimal weight: 7.9990 chunk 23 optimal weight: 6.9990 chunk 1187 optimal weight: 10.0000 chunk 658 optimal weight: 20.0000 chunk 1360 optimal weight: 7.9990 chunk 1102 optimal weight: 30.0000 chunk 1 optimal weight: 50.0000 chunk 814 optimal weight: 5.9990 chunk 1431 optimal weight: 5.9990 chunk 402 optimal weight: 20.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 365 GLN D 176 GLN D 372 ASN F 136 GLN F 365 GLN ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 ASN ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 79 GLN ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 429 GLN V 86 ASN V 176 GLN V 365 GLN ** V 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 79 ASN ** X 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 60 ASN ** b 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 313 HIS b 355 ASN b 409 GLN d 254 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 94 ASN f 355 ASN f 436 ASN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 176 GLN h 365 GLN i 79 ASN ** k 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 176 GLN l 254 ASN ** l 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 355 ASN o 61 ASN p 112 ASN ** p 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 254 ASN r 79 GLN r 313 HIS r 355 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 436 ASN x 372 ASN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 355 ASN 2 313 HIS 2 372 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 109 GLN ** 4 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7487 moved from start: 0.7363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 135930 Z= 0.250 Angle : 0.582 10.591 184020 Z= 0.306 Chirality : 0.043 0.223 19950 Planarity : 0.006 0.089 24180 Dihedral : 5.335 89.242 18030 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 9.90 Ramachandran Plot: Outliers : 0.19 % Allowed : 2.54 % Favored : 97.27 % Rotamer: Outliers : 4.20 % Allowed : 14.31 % Favored : 81.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.54 (0.06), residues: 16590 helix: 1.19 (0.06), residues: 6600 sheet: 0.66 (0.14), residues: 1440 loop : -0.29 (0.06), residues: 8550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP z 96 HIS 0.014 0.001 HIS T 269 PHE 0.031 0.002 PHE M 62 TYR 0.029 0.002 TYR z 177 ARG 0.012 0.001 ARG S 67 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3785 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 599 poor density : 3186 time to evaluate : 10.983 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 127 ASP cc_start: 0.8102 (t70) cc_final: 0.7801 (t0) REVERT: B 148 TYR cc_start: 0.8825 (t80) cc_final: 0.8566 (t80) REVERT: B 220 LYS cc_start: 0.8552 (mtpp) cc_final: 0.8342 (mttp) REVERT: B 385 LEU cc_start: 0.7875 (mt) cc_final: 0.7577 (mt) REVERT: D 177 TYR cc_start: 0.8577 (m-80) cc_final: 0.7702 (m-80) REVERT: F 229 GLU cc_start: 0.8661 (OUTLIER) cc_final: 0.8300 (mm-30) REVERT: F 374 LYS cc_start: 0.8246 (mtpt) cc_final: 0.8042 (tttt) REVERT: F 377 LYS cc_start: 0.8164 (mmmm) cc_final: 0.7327 (mmmt) REVERT: F 378 GLU cc_start: 0.8060 (mt-10) cc_final: 0.7860 (mt-10) REVERT: F 463 TRP cc_start: 0.7854 (m100) cc_final: 0.7545 (m100) REVERT: J 458 GLU cc_start: 0.8432 (pm20) cc_final: 0.8156 (pm20) REVERT: L 129 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7068 (pt0) REVERT: N 349 MET cc_start: 0.8337 (tpt) cc_final: 0.8012 (tpp) REVERT: N 456 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.7394 (m-30) REVERT: O 6 SER cc_start: 0.7129 (t) cc_final: 0.6900 (m) REVERT: O 55 VAL cc_start: 0.8806 (t) cc_final: 0.8446 (p) REVERT: O 59 LYS cc_start: 0.8158 (mttm) cc_final: 0.7910 (mttm) REVERT: O 70 GLU cc_start: 0.7891 (pm20) cc_final: 0.7509 (pm20) REVERT: P 115 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7324 (mp0) REVERT: P 127 ASP cc_start: 0.8461 (OUTLIER) cc_final: 0.8244 (t0) REVERT: P 401 TYR cc_start: 0.8890 (OUTLIER) cc_final: 0.8657 (m-10) REVERT: Q 72 LYS cc_start: 0.8366 (mtmm) cc_final: 0.7619 (tttp) REVERT: Q 96 LYS cc_start: 0.8094 (mptt) cc_final: 0.7599 (tppt) REVERT: R 82 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7406 (mm-30) REVERT: R 100 LYS cc_start: 0.8755 (tptt) cc_final: 0.8445 (tptt) REVERT: R 105 ARG cc_start: 0.8170 (ttm110) cc_final: 0.7845 (mtt90) REVERT: R 297 ASN cc_start: 0.8334 (OUTLIER) cc_final: 0.8003 (m-40) REVERT: R 378 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7707 (mt-10) REVERT: R 407 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.8145 (mtm110) REVERT: R 453 GLU cc_start: 0.8119 (mt-10) cc_final: 0.7844 (tt0) REVERT: S 54 THR cc_start: 0.8956 (OUTLIER) cc_final: 0.8685 (p) REVERT: S 61 ASN cc_start: 0.7940 (p0) cc_final: 0.7576 (p0) REVERT: S 67 ARG cc_start: 0.7976 (ttm110) cc_final: 0.7565 (ttm110) REVERT: S 72 LYS cc_start: 0.8165 (tptt) cc_final: 0.7940 (ttmm) REVERT: T 81 ASP cc_start: 0.7327 (t0) cc_final: 0.6991 (t0) REVERT: T 82 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7946 (mm-30) REVERT: T 90 GLN cc_start: 0.8157 (OUTLIER) cc_final: 0.7691 (mm110) REVERT: T 111 ASN cc_start: 0.8491 (m-40) cc_final: 0.8020 (m-40) REVERT: T 202 SER cc_start: 0.8186 (p) cc_final: 0.7799 (t) REVERT: T 269 HIS cc_start: 0.5765 (p90) cc_final: 0.5215 (p90) REVERT: T 291 LYS cc_start: 0.8460 (ttpt) cc_final: 0.8141 (mtpp) REVERT: V 80 MET cc_start: 0.6154 (tpp) cc_final: 0.5720 (tpp) REVERT: V 86 ASN cc_start: 0.7937 (t0) cc_final: 0.7722 (t0) REVERT: V 428 LYS cc_start: 0.8958 (tppt) cc_final: 0.8750 (tptp) REVERT: V 429 GLN cc_start: 0.8390 (tt0) cc_final: 0.8066 (tt0) REVERT: V 451 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.8115 (ttp-170) REVERT: W 70 GLU cc_start: 0.7554 (pm20) cc_final: 0.7291 (pm20) REVERT: W 96 LYS cc_start: 0.7609 (mmtt) cc_final: 0.7373 (ttpt) REVERT: X 80 MET cc_start: 0.6097 (tpp) cc_final: 0.5665 (tpp) REVERT: X 113 LYS cc_start: 0.8357 (mtmm) cc_final: 0.8134 (mttm) REVERT: X 127 ASP cc_start: 0.7857 (t70) cc_final: 0.7523 (t0) REVERT: X 154 GLU cc_start: 0.8330 (pp20) cc_final: 0.8124 (pm20) REVERT: X 177 TYR cc_start: 0.8764 (m-80) cc_final: 0.8564 (m-80) REVERT: Y 58 ASP cc_start: 0.7936 (p0) cc_final: 0.7539 (p0) REVERT: Z 68 MET cc_start: 0.6574 (ttm) cc_final: 0.6311 (tmm) REVERT: Z 82 GLU cc_start: 0.8392 (mm-30) cc_final: 0.8043 (mm-30) REVERT: Z 116 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8743 (mm) REVERT: Z 127 ASP cc_start: 0.8063 (t70) cc_final: 0.7675 (t0) REVERT: Z 264 ASN cc_start: 0.8156 (t0) cc_final: 0.7192 (p0) REVERT: Z 349 MET cc_start: 0.8536 (tpt) cc_final: 0.8280 (tpp) REVERT: a 58 ASP cc_start: 0.8091 (p0) cc_final: 0.7363 (p0) REVERT: a 63 GLU cc_start: 0.8338 (pm20) cc_final: 0.7842 (mt-10) REVERT: a 97 SER cc_start: 0.7697 (p) cc_final: 0.7382 (m) REVERT: b 82 GLU cc_start: 0.8340 (mm-30) cc_final: 0.7831 (mm-30) REVERT: b 115 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7179 (mp0) REVERT: b 127 ASP cc_start: 0.8129 (t70) cc_final: 0.7760 (t0) REVERT: b 184 MET cc_start: 0.8761 (mtp) cc_final: 0.8527 (mtp) REVERT: b 318 MET cc_start: 0.7287 (mmm) cc_final: 0.7007 (mmm) REVERT: b 375 GLU cc_start: 0.8558 (mp0) cc_final: 0.8355 (pm20) REVERT: c 88 GLU cc_start: 0.7030 (mt-10) cc_final: 0.6737 (mm-30) REVERT: c 96 LYS cc_start: 0.7725 (mmtm) cc_final: 0.7486 (mmmt) REVERT: c 118 GLU cc_start: 0.7489 (mm-30) cc_final: 0.7227 (mm-30) REVERT: d 68 MET cc_start: 0.6506 (mtp) cc_final: 0.6290 (tmm) REVERT: d 80 MET cc_start: 0.7901 (tpt) cc_final: 0.7589 (tpt) REVERT: d 82 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7490 (mm-30) REVERT: d 105 ARG cc_start: 0.8266 (ttm110) cc_final: 0.8015 (mtt90) REVERT: d 115 GLU cc_start: 0.8154 (mm-30) cc_final: 0.7500 (mp0) REVERT: d 178 MET cc_start: 0.8235 (mmm) cc_final: 0.7985 (tpt) REVERT: d 211 ASP cc_start: 0.8125 (t0) cc_final: 0.7908 (t0) REVERT: d 297 ASN cc_start: 0.8450 (OUTLIER) cc_final: 0.8066 (m-40) REVERT: d 318 MET cc_start: 0.6273 (mmm) cc_final: 0.6056 (mmm) REVERT: d 421 ARG cc_start: 0.8436 (ttp-110) cc_final: 0.8020 (ttp80) REVERT: d 469 SER cc_start: 0.8988 (OUTLIER) cc_final: 0.8600 (t) REVERT: e 52 ARG cc_start: 0.8096 (OUTLIER) cc_final: 0.6199 (ttp-170) REVERT: e 70 GLU cc_start: 0.7757 (pm20) cc_final: 0.7540 (pm20) REVERT: f 314 VAL cc_start: 0.8436 (t) cc_final: 0.8199 (m) REVERT: f 378 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7570 (mt-10) REVERT: h 86 ASN cc_start: 0.8339 (t0) cc_final: 0.8095 (t0) REVERT: h 196 GLU cc_start: 0.7724 (mp0) cc_final: 0.7307 (mp0) REVERT: h 314 VAL cc_start: 0.8284 (t) cc_final: 0.7899 (m) REVERT: h 316 GLU cc_start: 0.8082 (tp30) cc_final: 0.7700 (tp30) REVERT: h 366 LYS cc_start: 0.8701 (tptp) cc_final: 0.8437 (tptp) REVERT: h 428 LYS cc_start: 0.9008 (tppt) cc_final: 0.8713 (tptp) REVERT: i 39 ASP cc_start: 0.7486 (t0) cc_final: 0.7012 (t0) REVERT: i 96 LYS cc_start: 0.7786 (OUTLIER) cc_final: 0.7357 (tmmt) REVERT: i 120 ARG cc_start: 0.6814 (ttt-90) cc_final: 0.6218 (tmm160) REVERT: k 25 GLN cc_start: 0.7623 (mm-40) cc_final: 0.7316 (tm-30) REVERT: l 68 MET cc_start: 0.6694 (ttm) cc_final: 0.6377 (tmm) REVERT: l 110 GLU cc_start: 0.8214 (mm-30) cc_final: 0.7999 (mm-30) REVERT: l 205 GLU cc_start: 0.7385 (mp0) cc_final: 0.7026 (mm-30) REVERT: l 351 LYS cc_start: 0.9048 (tttt) cc_final: 0.8735 (ttmt) REVERT: l 458 GLU cc_start: 0.8376 (pm20) cc_final: 0.8167 (pm20) REVERT: m 57 VAL cc_start: 0.8924 (t) cc_final: 0.8720 (p) REVERT: m 63 GLU cc_start: 0.8395 (pm20) cc_final: 0.8046 (mt-10) REVERT: n 82 GLU cc_start: 0.8426 (mm-30) cc_final: 0.8014 (mm-30) REVERT: n 264 ASN cc_start: 0.7982 (t0) cc_final: 0.7243 (p0) REVERT: n 287 ASP cc_start: 0.7869 (m-30) cc_final: 0.7632 (m-30) REVERT: n 349 MET cc_start: 0.8360 (tpt) cc_final: 0.7952 (tpp) REVERT: n 421 ARG cc_start: 0.8244 (ttp80) cc_final: 0.7917 (ptt-90) REVERT: o 68 GLU cc_start: 0.8235 (mm-30) cc_final: 0.7991 (tp30) REVERT: o 96 LYS cc_start: 0.7954 (mmtt) cc_final: 0.7622 (mmtt) REVERT: o 118 GLU cc_start: 0.7215 (mm-30) cc_final: 0.6962 (mm-30) REVERT: p 82 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7483 (mm-30) REVERT: r 68 MET cc_start: 0.6009 (mtp) cc_final: 0.5734 (tmm) REVERT: r 82 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7431 (mm-30) REVERT: r 254 ASN cc_start: 0.7440 (t0) cc_final: 0.6778 (t0) REVERT: r 318 MET cc_start: 0.6330 (mmm) cc_final: 0.6082 (mmm) REVERT: r 338 GLU cc_start: 0.7585 (tt0) cc_final: 0.7287 (tt0) REVERT: r 407 ARG cc_start: 0.8404 (OUTLIER) cc_final: 0.8189 (mtm110) REVERT: r 448 ARG cc_start: 0.8642 (tpt-90) cc_final: 0.8307 (ttt-90) REVERT: t 202 SER cc_start: 0.8361 (p) cc_final: 0.7919 (t) REVERT: t 314 VAL cc_start: 0.8326 (t) cc_final: 0.7995 (m) REVERT: u 114 LYS cc_start: 0.7499 (tttt) cc_final: 0.7275 (ttmt) REVERT: u 120 ARG cc_start: 0.6974 (ttt90) cc_final: 0.6499 (tmm160) REVERT: v 68 MET cc_start: 0.5859 (mtp) cc_final: 0.5466 (ppp) REVERT: v 79 GLN cc_start: 0.8204 (mm110) cc_final: 0.7933 (tp40) REVERT: v 80 MET cc_start: 0.7431 (tpp) cc_final: 0.7157 (tpp) REVERT: v 366 LYS cc_start: 0.8632 (tptp) cc_final: 0.8361 (tptm) REVERT: w 29 GLU cc_start: 0.7647 (tm-30) cc_final: 0.7216 (pp20) REVERT: w 79 ASN cc_start: 0.4803 (t0) cc_final: 0.4485 (m-40) REVERT: w 96 LYS cc_start: 0.7617 (mmtt) cc_final: 0.6975 (tmmt) REVERT: x 113 LYS cc_start: 0.8777 (mtpp) cc_final: 0.8506 (mtmm) REVERT: x 127 ASP cc_start: 0.7427 (t70) cc_final: 0.7148 (t0) REVERT: x 177 TYR cc_start: 0.7552 (m-80) cc_final: 0.7269 (m-80) REVERT: x 351 LYS cc_start: 0.8946 (tttt) cc_final: 0.8716 (ttmt) REVERT: x 414 LYS cc_start: 0.4637 (pttp) cc_final: 0.3874 (mttt) REVERT: y 63 GLU cc_start: 0.8433 (pm20) cc_final: 0.8143 (pt0) REVERT: z 92 MET cc_start: 0.8162 (tpp) cc_final: 0.7859 (ttt) REVERT: z 205 GLU cc_start: 0.7761 (mp0) cc_final: 0.7356 (mm-30) REVERT: z 261 TYR cc_start: 0.7297 (t80) cc_final: 0.7012 (t80) REVERT: z 264 ASN cc_start: 0.7868 (t0) cc_final: 0.7219 (p0) REVERT: z 298 ILE cc_start: 0.8501 (mp) cc_final: 0.8271 (mm) REVERT: z 333 ASP cc_start: 0.8868 (m-30) cc_final: 0.8277 (t0) REVERT: z 393 MET cc_start: 0.8447 (mmm) cc_final: 0.8146 (mmm) REVERT: 1 11 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7361 (tt0) REVERT: 1 66 MET cc_start: 0.7831 (ttp) cc_final: 0.7359 (ttt) REVERT: 1 109 GLN cc_start: 0.7365 (mm-40) cc_final: 0.7063 (mt0) REVERT: 2 82 GLU cc_start: 0.8318 (mm-30) cc_final: 0.7797 (mm-30) REVERT: 2 210 LYS cc_start: 0.7667 (mttt) cc_final: 0.6519 (tttt) REVERT: 2 338 GLU cc_start: 0.8124 (tp30) cc_final: 0.7874 (tp30) REVERT: 4 82 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7399 (mm-30) REVERT: 4 115 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.7446 (mp0) REVERT: 4 184 MET cc_start: 0.8958 (ttm) cc_final: 0.8663 (mtp) REVERT: 4 210 LYS cc_start: 0.7942 (mttt) cc_final: 0.6897 (tttt) REVERT: 4 250 ASP cc_start: 0.7838 (t70) cc_final: 0.7582 (t70) REVERT: 4 257 LYS cc_start: 0.7029 (mtmt) cc_final: 0.6665 (ptpt) REVERT: 4 335 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8247 (mppt) REVERT: 4 417 GLN cc_start: 0.8284 (OUTLIER) cc_final: 0.7692 (pm20) REVERT: 5 29 GLU cc_start: 0.7026 (tt0) cc_final: 0.6671 (tt0) REVERT: 5 63 GLU cc_start: 0.7974 (pm20) cc_final: 0.7246 (mt-10) REVERT: 5 112 GLU cc_start: 0.6444 (mp0) cc_final: 0.6138 (mp0) REVERT: 6 68 MET cc_start: 0.5644 (mtp) cc_final: 0.5319 (tmm) REVERT: 6 82 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7563 (mm-30) REVERT: 6 113 LYS cc_start: 0.8350 (mttp) cc_final: 0.8015 (mtmt) REVERT: 6 254 ASN cc_start: 0.7554 (t0) cc_final: 0.6930 (t0) REVERT: 6 318 MET cc_start: 0.6206 (mmm) cc_final: 0.5861 (mmm) REVERT: 6 366 LYS cc_start: 0.8862 (tptm) cc_final: 0.8657 (ttpt) REVERT: 6 380 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7741 (tt0) REVERT: 6 421 ARG cc_start: 0.8245 (ttp-110) cc_final: 0.7981 (ttp-110) REVERT: 6 428 LYS cc_start: 0.8937 (tppt) cc_final: 0.8721 (tptp) REVERT: 6 451 ARG cc_start: 0.7749 (ttm110) cc_final: 0.7478 (mpt-90) REVERT: 8 82 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7836 (mm-30) REVERT: 8 247 VAL cc_start: 0.8885 (t) cc_final: 0.8344 (m) REVERT: 8 314 VAL cc_start: 0.8351 (t) cc_final: 0.7973 (m) REVERT: 8 338 GLU cc_start: 0.7857 (tp30) cc_final: 0.7655 (tp30) REVERT: 8 368 LYS cc_start: 0.8570 (mttt) cc_final: 0.8343 (mttt) REVERT: 8 428 LYS cc_start: 0.8985 (tppt) cc_final: 0.8738 (tptp) REVERT: 8 447 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8945 (mm) outliers start: 599 outliers final: 453 residues processed: 3521 average time/residue: 1.1438 time to fit residues: 7060.4359 Evaluate side-chains 3464 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 475 poor density : 2989 time to evaluate : 10.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 LEU Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 137 SER Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 417 GLN Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 129 GLU Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 217 GLU Chi-restraints excluded: chain D residue 454 VAL Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 369 VAL Chi-restraints excluded: chain F residue 419 LEU Chi-restraints excluded: chain H residue 126 GLU Chi-restraints excluded: chain H residue 215 THR Chi-restraints excluded: chain H residue 364 ILE Chi-restraints excluded: chain H residue 456 ASP Chi-restraints excluded: chain H residue 468 LEU Chi-restraints excluded: chain J residue 169 THR Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain J residue 456 ASP Chi-restraints excluded: chain J residue 460 ASN Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain L residue 129 GLU Chi-restraints excluded: chain L residue 223 LYS Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 453 GLU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 85 GLU Chi-restraints excluded: chain M residue 92 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 83 ILE Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 213 LYS Chi-restraints excluded: chain N residue 223 LYS Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 374 LYS Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 441 VAL Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain P residue 217 GLU Chi-restraints excluded: chain P residue 269 HIS Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 348 THR Chi-restraints excluded: chain P residue 380 GLU Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 456 ASP Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 217 GLU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 407 ARG Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 56 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 74 THR Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 90 GLN Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 287 ASP Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 16 LYS Chi-restraints excluded: chain U residue 39 ASP Chi-restraints excluded: chain U residue 74 THR Chi-restraints excluded: chain V residue 83 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 220 LYS Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 363 SER Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 380 GLU Chi-restraints excluded: chain V residue 440 ASP Chi-restraints excluded: chain V residue 451 ARG Chi-restraints excluded: chain V residue 454 VAL Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 97 SER Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 103 VAL Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 193 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 329 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain Y residue 7 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 92 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 314 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 50 GLU Chi-restraints excluded: chain a residue 56 THR Chi-restraints excluded: chain a residue 73 ILE Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 68 MET Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 137 SER Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 269 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 308 GLU Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 348 THR Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 410 ILE Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 27 GLU Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 LEU Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 89 LEU Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 206 LEU Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 389 LEU Chi-restraints excluded: chain d residue 443 SER Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 56 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 124 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 215 THR Chi-restraints excluded: chain f residue 239 THR Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 308 GLU Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 373 THR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 443 SER Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 6 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 323 SER Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 456 ASP Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 96 LYS Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain k residue 13 ILE Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 65 VAL Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain k residue 97 SER Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 318 MET Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 372 ASN Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 428 LYS Chi-restraints excluded: chain l residue 429 GLN Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 56 THR Chi-restraints excluded: chain m residue 65 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain n residue 68 MET Chi-restraints excluded: chain n residue 83 ILE Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 307 VAL Chi-restraints excluded: chain n residue 312 VAL Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 36 VAL Chi-restraints excluded: chain o residue 56 THR Chi-restraints excluded: chain o residue 57 VAL Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 122 ASP Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 202 SER Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 269 HIS Chi-restraints excluded: chain p residue 283 THR Chi-restraints excluded: chain p residue 286 THR Chi-restraints excluded: chain p residue 297 ASN Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 369 VAL Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 401 TYR Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 447 LEU Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 332 THR Chi-restraints excluded: chain r residue 348 THR Chi-restraints excluded: chain r residue 407 ARG Chi-restraints excluded: chain r residue 419 LEU Chi-restraints excluded: chain r residue 456 ASP Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 101 LEU Chi-restraints excluded: chain t residue 124 LEU Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 308 GLU Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 331 ILE Chi-restraints excluded: chain t residue 456 ASP Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 3 LYS Chi-restraints excluded: chain u residue 6 SER Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 73 ILE Chi-restraints excluded: chain u residue 74 THR Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 440 ASP Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 49 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 92 MET Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 119 VAL Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 318 MET Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 16 LYS Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain z residue 104 ASP Chi-restraints excluded: chain z residue 114 VAL Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 308 GLU Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 314 VAL Chi-restraints excluded: chain z residue 318 MET Chi-restraints excluded: chain z residue 329 VAL Chi-restraints excluded: chain z residue 373 THR Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 11 GLU Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 2 residue 86 ASN Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 137 SER Chi-restraints excluded: chain 2 residue 206 LEU Chi-restraints excluded: chain 2 residue 230 SER Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 271 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 308 GLU Chi-restraints excluded: chain 2 residue 348 THR Chi-restraints excluded: chain 2 residue 353 SER Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 431 VAL Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 54 THR Chi-restraints excluded: chain 4 residue 115 GLU Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 234 ARG Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 286 THR Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 373 THR Chi-restraints excluded: chain 4 residue 380 GLU Chi-restraints excluded: chain 4 residue 417 GLN Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 202 SER Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 6 residue 454 VAL Chi-restraints excluded: chain 7 residue 6 SER Chi-restraints excluded: chain 7 residue 13 ILE Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 7 residue 98 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 239 THR Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 332 THR Chi-restraints excluded: chain 8 residue 355 ASN Chi-restraints excluded: chain 8 residue 365 GLN Chi-restraints excluded: chain 8 residue 447 LEU Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 536 optimal weight: 30.0000 chunk 1436 optimal weight: 0.0060 chunk 315 optimal weight: 30.0000 chunk 936 optimal weight: 8.9990 chunk 393 optimal weight: 50.0000 chunk 1596 optimal weight: 3.9990 chunk 1325 optimal weight: 4.9990 chunk 739 optimal weight: 20.0000 chunk 132 optimal weight: 0.0170 chunk 528 optimal weight: 20.0000 chunk 838 optimal weight: 40.0000 overall best weight: 3.6040 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 409 GLN D 136 GLN ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN D 409 GLN F 136 GLN ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 465 GLN J 136 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 79 GLN ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 409 GLN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 365 GLN ** V 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 79 ASN X 136 GLN X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 25 GLN b 313 HIS b 355 ASN b 409 GLN d 254 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 465 GLN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 79 ASN j 313 HIS ** k 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 254 ASN ** l 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 60 ASN n 355 ASN n 409 GLN p 112 ASN p 254 ASN p 355 ASN r 313 HIS r 355 ASN r 409 GLN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 409 GLN x 176 GLN x 313 HIS x 372 ASN z 79 GLN z 355 ASN z 409 GLN 2 372 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 118 HIS ** 4 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 86 ASN 6 112 ASN ** 6 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 297 ASN 8 417 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7468 moved from start: 0.7554 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 135930 Z= 0.175 Angle : 0.545 11.483 184020 Z= 0.283 Chirality : 0.042 0.212 19950 Planarity : 0.005 0.096 24180 Dihedral : 5.107 89.732 18030 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 9.61 Ramachandran Plot: Outliers : 0.19 % Allowed : 2.00 % Favored : 97.81 % Rotamer: Outliers : 3.48 % Allowed : 15.50 % Favored : 81.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.06), residues: 16590 helix: 1.52 (0.06), residues: 6510 sheet: 0.70 (0.14), residues: 1440 loop : -0.13 (0.06), residues: 8640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP l 96 HIS 0.005 0.001 HIS V 85 PHE 0.030 0.001 PHE l 243 TYR 0.048 0.001 TYR z 177 ARG 0.009 0.000 ARG n 246 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3712 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 496 poor density : 3216 time to evaluate : 10.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 148 TYR cc_start: 0.8809 (t80) cc_final: 0.8461 (t80) REVERT: B 220 LYS cc_start: 0.8594 (mtpp) cc_final: 0.8345 (mttp) REVERT: B 385 LEU cc_start: 0.7832 (mt) cc_final: 0.7513 (mt) REVERT: C 50 GLU cc_start: 0.8395 (pm20) cc_final: 0.8176 (pt0) REVERT: D 177 TYR cc_start: 0.8596 (m-80) cc_final: 0.7798 (m-80) REVERT: F 150 GLN cc_start: 0.8706 (tp-100) cc_final: 0.8212 (tm-30) REVERT: F 229 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8227 (mm-30) REVERT: F 374 LYS cc_start: 0.8246 (mtpt) cc_final: 0.8035 (tttt) REVERT: F 377 LYS cc_start: 0.8141 (mmmm) cc_final: 0.7305 (mmmt) REVERT: F 463 TRP cc_start: 0.7810 (m100) cc_final: 0.7522 (m100) REVERT: H 134 THR cc_start: 0.8854 (p) cc_final: 0.8568 (m) REVERT: H 178 MET cc_start: 0.7926 (mmm) cc_final: 0.7453 (mmm) REVERT: J 458 GLU cc_start: 0.8448 (pm20) cc_final: 0.8118 (pm20) REVERT: L 129 GLU cc_start: 0.7671 (pt0) cc_final: 0.6964 (pt0) REVERT: M 92 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.8034 (pt0) REVERT: N 349 MET cc_start: 0.8309 (tpt) cc_final: 0.7993 (tpp) REVERT: N 456 ASP cc_start: 0.7696 (OUTLIER) cc_final: 0.7412 (m-30) REVERT: O 55 VAL cc_start: 0.8797 (t) cc_final: 0.8448 (p) REVERT: O 59 LYS cc_start: 0.8157 (mttm) cc_final: 0.7865 (mttm) REVERT: O 70 GLU cc_start: 0.7920 (pm20) cc_final: 0.7494 (pm20) REVERT: P 82 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7636 (mm-30) REVERT: P 115 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7294 (mp0) REVERT: P 127 ASP cc_start: 0.8409 (t70) cc_final: 0.8168 (t0) REVERT: P 349 MET cc_start: 0.8096 (tpp) cc_final: 0.7822 (tpt) REVERT: P 401 TYR cc_start: 0.8862 (OUTLIER) cc_final: 0.8630 (m-10) REVERT: Q 72 LYS cc_start: 0.8346 (mtmm) cc_final: 0.7630 (tttp) REVERT: R 82 GLU cc_start: 0.8023 (mm-30) cc_final: 0.7438 (mm-30) REVERT: R 100 LYS cc_start: 0.8740 (tptt) cc_final: 0.8453 (tptt) REVERT: R 297 ASN cc_start: 0.8306 (OUTLIER) cc_final: 0.8033 (m-40) REVERT: R 349 MET cc_start: 0.8591 (tpp) cc_final: 0.7970 (tpt) REVERT: R 378 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7700 (mt-10) REVERT: R 407 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.8147 (mtm110) REVERT: R 453 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7844 (tt0) REVERT: S 61 ASN cc_start: 0.7933 (p0) cc_final: 0.7732 (p0) REVERT: S 70 GLU cc_start: 0.7749 (pm20) cc_final: 0.7367 (pm20) REVERT: S 72 LYS cc_start: 0.8077 (tptt) cc_final: 0.7845 (ttmm) REVERT: S 98 LEU cc_start: 0.6830 (OUTLIER) cc_final: 0.6029 (tt) REVERT: T 81 ASP cc_start: 0.7395 (t0) cc_final: 0.7043 (t0) REVERT: T 82 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7907 (mm-30) REVERT: T 100 LYS cc_start: 0.8751 (tttm) cc_final: 0.8269 (ttpp) REVERT: T 111 ASN cc_start: 0.8460 (m-40) cc_final: 0.8042 (m-40) REVERT: T 129 GLU cc_start: 0.8654 (mm-30) cc_final: 0.8441 (mp0) REVERT: T 202 SER cc_start: 0.8272 (p) cc_final: 0.7757 (t) REVERT: T 269 HIS cc_start: 0.5675 (p90) cc_final: 0.5049 (p90) REVERT: T 291 LYS cc_start: 0.8476 (ttpt) cc_final: 0.8150 (mtpp) REVERT: T 336 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7750 (tm-30) REVERT: U 16 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8742 (ptpt) REVERT: V 80 MET cc_start: 0.6224 (tpp) cc_final: 0.5786 (tpp) REVERT: V 291 LYS cc_start: 0.8395 (mtpt) cc_final: 0.8187 (mtpp) REVERT: V 451 ARG cc_start: 0.8369 (OUTLIER) cc_final: 0.7990 (ttp-170) REVERT: W 50 GLU cc_start: 0.8566 (pm20) cc_final: 0.8340 (mt-10) REVERT: W 70 GLU cc_start: 0.7552 (pm20) cc_final: 0.7293 (pm20) REVERT: X 80 MET cc_start: 0.6093 (tpp) cc_final: 0.5668 (tpp) REVERT: X 113 LYS cc_start: 0.8336 (mtmm) cc_final: 0.8063 (mttm) REVERT: X 177 TYR cc_start: 0.8753 (m-80) cc_final: 0.8519 (m-80) REVERT: X 393 MET cc_start: 0.8235 (mmm) cc_final: 0.7989 (mmm) REVERT: Y 58 ASP cc_start: 0.7933 (p0) cc_final: 0.7596 (p0) REVERT: Z 68 MET cc_start: 0.6611 (ttm) cc_final: 0.6333 (tmm) REVERT: Z 82 GLU cc_start: 0.8372 (mm-30) cc_final: 0.8021 (mm-30) REVERT: Z 93 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8159 (tm-30) REVERT: Z 204 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7193 (mp0) REVERT: Z 264 ASN cc_start: 0.8134 (t0) cc_final: 0.7239 (p0) REVERT: Z 349 MET cc_start: 0.8496 (tpt) cc_final: 0.8280 (tpp) REVERT: Z 421 ARG cc_start: 0.8219 (ttp-110) cc_final: 0.7520 (ptt90) REVERT: a 58 ASP cc_start: 0.8084 (p0) cc_final: 0.7351 (p0) REVERT: a 63 GLU cc_start: 0.8335 (pm20) cc_final: 0.7860 (mt-10) REVERT: b 82 GLU cc_start: 0.8345 (mm-30) cc_final: 0.7836 (mm-30) REVERT: b 115 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7137 (mp0) REVERT: b 127 ASP cc_start: 0.8075 (t70) cc_final: 0.7773 (t0) REVERT: b 318 MET cc_start: 0.7107 (mmm) cc_final: 0.6839 (mmm) REVERT: c 16 LYS cc_start: 0.8934 (OUTLIER) cc_final: 0.8699 (mtpp) REVERT: c 63 GLU cc_start: 0.7975 (pm20) cc_final: 0.7636 (pm20) REVERT: c 68 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7876 (tp30) REVERT: c 88 GLU cc_start: 0.7075 (mt-10) cc_final: 0.6782 (mm-30) REVERT: c 111 PRO cc_start: 0.6271 (Cg_exo) cc_final: 0.6051 (Cg_endo) REVERT: c 118 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7113 (tp30) REVERT: d 68 MET cc_start: 0.6494 (mtp) cc_final: 0.6272 (tmm) REVERT: d 80 MET cc_start: 0.7899 (tpt) cc_final: 0.7616 (tpt) REVERT: d 82 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7501 (mm-30) REVERT: d 107 ASP cc_start: 0.7775 (t0) cc_final: 0.7554 (t0) REVERT: d 110 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7669 (mm-30) REVERT: d 115 GLU cc_start: 0.8143 (mm-30) cc_final: 0.7532 (mp0) REVERT: d 211 ASP cc_start: 0.8137 (t0) cc_final: 0.7890 (t0) REVERT: d 297 ASN cc_start: 0.8382 (OUTLIER) cc_final: 0.8024 (m-40) REVERT: d 341 GLU cc_start: 0.8285 (mm-30) cc_final: 0.8078 (mm-30) REVERT: d 349 MET cc_start: 0.8770 (tpp) cc_final: 0.8439 (tpt) REVERT: d 469 SER cc_start: 0.8956 (OUTLIER) cc_final: 0.8606 (t) REVERT: e 52 ARG cc_start: 0.8105 (OUTLIER) cc_final: 0.5959 (ttp-170) REVERT: e 63 GLU cc_start: 0.8118 (pm20) cc_final: 0.7341 (mt-10) REVERT: f 68 MET cc_start: 0.5809 (tpp) cc_final: 0.5330 (tmm) REVERT: f 82 GLU cc_start: 0.8380 (mm-30) cc_final: 0.8020 (mm-30) REVERT: f 229 GLU cc_start: 0.8933 (mp0) cc_final: 0.8616 (mp0) REVERT: f 314 VAL cc_start: 0.8449 (t) cc_final: 0.8189 (m) REVERT: f 378 GLU cc_start: 0.8034 (mt-10) cc_final: 0.7565 (mt-10) REVERT: g 96 LYS cc_start: 0.7956 (tppt) cc_final: 0.7708 (tmmt) REVERT: h 86 ASN cc_start: 0.8360 (t0) cc_final: 0.8139 (t0) REVERT: h 177 TYR cc_start: 0.8728 (m-80) cc_final: 0.8436 (m-80) REVERT: h 196 GLU cc_start: 0.7724 (mp0) cc_final: 0.7376 (mp0) REVERT: h 250 ASP cc_start: 0.7551 (t0) cc_final: 0.6575 (t0) REVERT: h 253 GLU cc_start: 0.7776 (mp0) cc_final: 0.7373 (mp0) REVERT: h 314 VAL cc_start: 0.8266 (t) cc_final: 0.7897 (m) REVERT: h 316 GLU cc_start: 0.8113 (tp30) cc_final: 0.7704 (tp30) REVERT: h 366 LYS cc_start: 0.8674 (tptp) cc_final: 0.8462 (tptp) REVERT: h 428 LYS cc_start: 0.8993 (tppt) cc_final: 0.8697 (tptp) REVERT: i 39 ASP cc_start: 0.7534 (t0) cc_final: 0.7042 (t0) REVERT: i 96 LYS cc_start: 0.7781 (mmmm) cc_final: 0.7369 (tmmt) REVERT: i 120 ARG cc_start: 0.6871 (ttt-90) cc_final: 0.6174 (ttp80) REVERT: j 80 MET cc_start: 0.7898 (tpp) cc_final: 0.7145 (tpp) REVERT: k 25 GLN cc_start: 0.7601 (mm-40) cc_final: 0.7302 (tm-30) REVERT: k 45 GLU cc_start: 0.5784 (mp0) cc_final: 0.5363 (mp0) REVERT: k 96 LYS cc_start: 0.7968 (mptt) cc_final: 0.7250 (tmmt) REVERT: l 68 MET cc_start: 0.6718 (ttm) cc_final: 0.6412 (tmm) REVERT: l 80 MET cc_start: 0.7853 (tpp) cc_final: 0.7307 (tpp) REVERT: l 90 GLN cc_start: 0.8462 (OUTLIER) cc_final: 0.7997 (mm-40) REVERT: l 351 LYS cc_start: 0.9034 (tttt) cc_final: 0.8712 (ttmt) REVERT: l 458 GLU cc_start: 0.8356 (pm20) cc_final: 0.8153 (pm20) REVERT: m 63 GLU cc_start: 0.8395 (pm20) cc_final: 0.8104 (mt-10) REVERT: n 82 GLU cc_start: 0.8460 (mm-30) cc_final: 0.8018 (mm-30) REVERT: n 201 ASP cc_start: 0.8425 (p0) cc_final: 0.8121 (p0) REVERT: n 264 ASN cc_start: 0.7887 (t0) cc_final: 0.7283 (p0) REVERT: n 287 ASP cc_start: 0.7837 (m-30) cc_final: 0.7619 (m-30) REVERT: n 349 MET cc_start: 0.8310 (tpt) cc_final: 0.7960 (tpp) REVERT: n 421 ARG cc_start: 0.8176 (ttp80) cc_final: 0.7868 (ptt-90) REVERT: o 68 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7948 (tp30) REVERT: o 109 GLN cc_start: 0.7443 (mm-40) cc_final: 0.7181 (mm-40) REVERT: p 82 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7448 (mm-30) REVERT: p 173 LYS cc_start: 0.8982 (tptm) cc_final: 0.7462 (tptm) REVERT: p 177 TYR cc_start: 0.8412 (m-80) cc_final: 0.6796 (m-80) REVERT: r 68 MET cc_start: 0.6052 (mtp) cc_final: 0.5783 (tmm) REVERT: r 81 ASP cc_start: 0.6743 (m-30) cc_final: 0.6510 (m-30) REVERT: r 82 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7438 (mm-30) REVERT: r 254 ASN cc_start: 0.7509 (t0) cc_final: 0.6834 (t0) REVERT: r 318 MET cc_start: 0.6229 (mmm) cc_final: 0.6023 (mmm) REVERT: r 338 GLU cc_start: 0.7534 (tt0) cc_final: 0.7161 (tt0) REVERT: r 448 ARG cc_start: 0.8636 (tpt-90) cc_final: 0.8308 (ttt-90) REVERT: t 92 MET cc_start: 0.8357 (tpp) cc_final: 0.8095 (ttt) REVERT: t 202 SER cc_start: 0.8345 (p) cc_final: 0.7866 (t) REVERT: t 314 VAL cc_start: 0.8317 (t) cc_final: 0.8014 (m) REVERT: t 349 MET cc_start: 0.8749 (tpp) cc_final: 0.8491 (tpp) REVERT: u 114 LYS cc_start: 0.7492 (tttt) cc_final: 0.7257 (ttmt) REVERT: u 120 ARG cc_start: 0.6987 (ttt90) cc_final: 0.6602 (ttp80) REVERT: v 79 GLN cc_start: 0.8213 (mm110) cc_final: 0.7896 (tp40) REVERT: v 80 MET cc_start: 0.7396 (tpp) cc_final: 0.7105 (tpp) REVERT: v 107 ASP cc_start: 0.7363 (t0) cc_final: 0.7060 (t0) REVERT: v 366 LYS cc_start: 0.8613 (tptp) cc_final: 0.8393 (tptm) REVERT: w 29 GLU cc_start: 0.7650 (tm-30) cc_final: 0.7257 (pp20) REVERT: w 70 GLU cc_start: 0.7712 (pm20) cc_final: 0.7317 (pm20) REVERT: w 79 ASN cc_start: 0.4916 (t0) cc_final: 0.4614 (m-40) REVERT: w 92 GLU cc_start: 0.8396 (mt-10) cc_final: 0.7656 (tp30) REVERT: w 96 LYS cc_start: 0.7986 (mmtt) cc_final: 0.7072 (ttmt) REVERT: x 113 LYS cc_start: 0.8751 (mtpp) cc_final: 0.8539 (mtmm) REVERT: x 177 TYR cc_start: 0.7514 (m-80) cc_final: 0.7297 (m-80) REVERT: x 349 MET cc_start: 0.8785 (tpp) cc_final: 0.8582 (tpp) REVERT: x 351 LYS cc_start: 0.8948 (tttt) cc_final: 0.8698 (ttmt) REVERT: x 414 LYS cc_start: 0.4636 (pttp) cc_final: 0.3868 (mttm) REVERT: z 205 GLU cc_start: 0.7697 (mp0) cc_final: 0.7327 (mm-30) REVERT: z 261 TYR cc_start: 0.7338 (t80) cc_final: 0.7076 (t80) REVERT: z 264 ASN cc_start: 0.7868 (t0) cc_final: 0.7297 (p0) REVERT: z 333 ASP cc_start: 0.8855 (m-30) cc_final: 0.8289 (t0) REVERT: z 378 GLU cc_start: 0.8264 (tt0) cc_final: 0.7991 (tt0) REVERT: z 393 MET cc_start: 0.8364 (mmm) cc_final: 0.8080 (mmm) REVERT: 1 11 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7411 (tt0) REVERT: 1 68 GLU cc_start: 0.8275 (mm-30) cc_final: 0.8048 (tp30) REVERT: 2 82 GLU cc_start: 0.8346 (mm-30) cc_final: 0.7786 (mm-30) REVERT: 2 205 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7436 (tp30) REVERT: 2 338 GLU cc_start: 0.8117 (tp30) cc_final: 0.7861 (tp30) REVERT: 2 421 ARG cc_start: 0.8085 (ttp80) cc_final: 0.7632 (ptt90) REVERT: 3 109 GLN cc_start: 0.7381 (mm110) cc_final: 0.7118 (mt0) REVERT: 3 112 GLU cc_start: 0.6728 (mp0) cc_final: 0.6241 (mp0) REVERT: 4 82 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7436 (mm-30) REVERT: 4 115 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7435 (mp0) REVERT: 4 127 ASP cc_start: 0.7788 (t70) cc_final: 0.7574 (t0) REVERT: 4 210 LYS cc_start: 0.7917 (mttt) cc_final: 0.6871 (tttt) REVERT: 4 232 ASP cc_start: 0.8014 (OUTLIER) cc_final: 0.7764 (t0) REVERT: 4 250 ASP cc_start: 0.7785 (t70) cc_final: 0.7522 (t70) REVERT: 4 335 LYS cc_start: 0.8827 (OUTLIER) cc_final: 0.8232 (mppt) REVERT: 4 349 MET cc_start: 0.8408 (tpp) cc_final: 0.8021 (tpt) REVERT: 5 63 GLU cc_start: 0.8034 (pm20) cc_final: 0.7410 (mt-10) REVERT: 6 68 MET cc_start: 0.5687 (mtp) cc_final: 0.5371 (tmm) REVERT: 6 82 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7636 (mm-30) REVERT: 6 211 ASP cc_start: 0.8250 (t70) cc_final: 0.8040 (t0) REVERT: 6 318 MET cc_start: 0.6080 (mmm) cc_final: 0.5872 (mmm) REVERT: 6 380 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7738 (tt0) REVERT: 6 421 ARG cc_start: 0.8204 (ttp-110) cc_final: 0.7962 (ttp-110) REVERT: 7 96 LYS cc_start: 0.8281 (mmtp) cc_final: 0.8010 (mtpt) REVERT: 8 247 VAL cc_start: 0.8881 (t) cc_final: 0.8356 (m) REVERT: 8 314 VAL cc_start: 0.8353 (t) cc_final: 0.7976 (m) REVERT: 8 338 GLU cc_start: 0.7837 (tp30) cc_final: 0.7628 (tp30) REVERT: 8 368 LYS cc_start: 0.8542 (mttt) cc_final: 0.8327 (mttt) REVERT: 8 428 LYS cc_start: 0.8973 (tppt) cc_final: 0.8762 (tptp) REVERT: 8 447 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8876 (mm) outliers start: 496 outliers final: 365 residues processed: 3476 average time/residue: 1.1021 time to fit residues: 6681.5818 Evaluate side-chains 3391 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 3006 time to evaluate : 10.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 119 VAL Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 374 LYS Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 217 GLU Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain J residue 456 ASP Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain L residue 137 SER Chi-restraints excluded: chain L residue 169 THR Chi-restraints excluded: chain L residue 223 LYS Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 58 ASP Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 92 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 213 LYS Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 202 SER Chi-restraints excluded: chain P residue 217 GLU Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 380 GLU Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 417 GLN Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 467 SER Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 124 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 202 SER Chi-restraints excluded: chain R residue 217 GLU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 407 ARG Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain T residue 485 LEU Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 16 LYS Chi-restraints excluded: chain U residue 65 VAL Chi-restraints excluded: chain U residue 74 THR Chi-restraints excluded: chain V residue 83 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 LYS Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 380 GLU Chi-restraints excluded: chain V residue 410 ILE Chi-restraints excluded: chain V residue 451 ARG Chi-restraints excluded: chain V residue 456 ASP Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 97 SER Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 166 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 229 GLU Chi-restraints excluded: chain X residue 329 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 92 GLU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 109 GLN Chi-restraints excluded: chain Z residue 83 ILE Chi-restraints excluded: chain Z residue 93 GLU Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 229 GLU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 50 GLU Chi-restraints excluded: chain a residue 65 VAL Chi-restraints excluded: chain a residue 73 ILE Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 384 LYS Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 401 TYR Chi-restraints excluded: chain b residue 410 ILE Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 16 LYS Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 331 ILE Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 56 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 308 GLU Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 373 THR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 443 SER Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 6 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 166 THR Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 323 SER Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 456 ASP Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 10 LYS Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 298 ILE Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 56 THR Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain l residue 90 GLN Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 104 ASP Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 428 LYS Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 68 MET Chi-restraints excluded: chain n residue 83 ILE Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 297 ASN Chi-restraints excluded: chain n residue 307 VAL Chi-restraints excluded: chain n residue 329 VAL Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 56 THR Chi-restraints excluded: chain o residue 57 VAL Chi-restraints excluded: chain p residue 122 ASP Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 283 THR Chi-restraints excluded: chain p residue 297 ASN Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 401 TYR Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 447 LEU Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 55 VAL Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 269 HIS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 291 LYS Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 101 LEU Chi-restraints excluded: chain t residue 252 ILE Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 6 SER Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 73 ILE Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 3 LYS Chi-restraints excluded: chain w residue 13 ILE Chi-restraints excluded: chain w residue 49 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 92 MET Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 323 SER Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 16 LYS Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain z residue 83 ILE Chi-restraints excluded: chain z residue 137 SER Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 308 GLU Chi-restraints excluded: chain z residue 329 VAL Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 34 THR Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 104 ASP Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 2 residue 178 MET Chi-restraints excluded: chain 2 residue 206 LEU Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 54 THR Chi-restraints excluded: chain 3 residue 93 LEU Chi-restraints excluded: chain 4 residue 115 GLU Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 329 VAL Chi-restraints excluded: chain 8 residue 447 LEU Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1539 optimal weight: 30.0000 chunk 179 optimal weight: 50.0000 chunk 909 optimal weight: 20.0000 chunk 1165 optimal weight: 40.0000 chunk 903 optimal weight: 10.0000 chunk 1343 optimal weight: 20.0000 chunk 891 optimal weight: 7.9990 chunk 1590 optimal weight: 10.0000 chunk 995 optimal weight: 10.0000 chunk 969 optimal weight: 10.0000 chunk 734 optimal weight: 20.0000 overall best weight: 9.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 362 ASN ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 400 HIS J 136 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 43 HIS N 79 GLN ** N 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 118 HIS ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 25 GLN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 61 ASN V 86 ASN V 302 GLN ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN b 409 GLN d 79 GLN d 254 ASN d 313 HIS d 355 ASN ** d 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 254 ASN h 313 HIS ** h 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 436 ASN i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 142 HIS j 176 GLN ** k 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 254 ASN ** l 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 297 ASN n 355 ASN p 112 ASN p 254 ASN p 355 ASN r 111 ASN r 313 HIS r 355 ASN ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 112 ASN x 362 ASN z 112 ASN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 61 ASN 2 355 ASN 2 372 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 355 ASN 4 409 GLN 6 176 GLN ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 362 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.7976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 135930 Z= 0.309 Angle : 0.626 11.933 184020 Z= 0.327 Chirality : 0.044 0.236 19950 Planarity : 0.006 0.085 24180 Dihedral : 5.350 88.248 18030 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 10.91 Ramachandran Plot: Outliers : 0.18 % Allowed : 2.92 % Favored : 96.90 % Rotamer: Outliers : 4.12 % Allowed : 15.37 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.51 (0.06), residues: 16590 helix: 1.10 (0.06), residues: 6690 sheet: 0.53 (0.14), residues: 1440 loop : -0.24 (0.06), residues: 8460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP l 96 HIS 0.008 0.001 HIS V 85 PHE 0.026 0.002 PHE 4 108 TYR 0.022 0.002 TYR 8 177 ARG 0.008 0.001 ARG t 421 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3643 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 587 poor density : 3056 time to evaluate : 10.052 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 220 LYS cc_start: 0.8616 (mtpp) cc_final: 0.8345 (mttp) REVERT: B 385 LEU cc_start: 0.7921 (mt) cc_final: 0.7593 (mt) REVERT: D 177 TYR cc_start: 0.8643 (m-80) cc_final: 0.7687 (m-80) REVERT: F 150 GLN cc_start: 0.8692 (tp-100) cc_final: 0.8162 (tm-30) REVERT: F 229 GLU cc_start: 0.8647 (OUTLIER) cc_final: 0.8349 (mm-30) REVERT: F 374 LYS cc_start: 0.8426 (mtpt) cc_final: 0.8093 (tttt) REVERT: F 377 LYS cc_start: 0.8322 (mmmm) cc_final: 0.7503 (mmmt) REVERT: H 178 MET cc_start: 0.7993 (mmm) cc_final: 0.7639 (mmm) REVERT: H 229 GLU cc_start: 0.8943 (OUTLIER) cc_final: 0.8528 (mp0) REVERT: H 408 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7098 (mm-30) REVERT: J 375 GLU cc_start: 0.8499 (pm20) cc_final: 0.8283 (pm20) REVERT: J 458 GLU cc_start: 0.8452 (pm20) cc_final: 0.8227 (pm20) REVERT: L 177 TYR cc_start: 0.8709 (m-80) cc_final: 0.8221 (m-80) REVERT: L 220 LYS cc_start: 0.8639 (mtpp) cc_final: 0.8436 (mttt) REVERT: L 385 LEU cc_start: 0.7463 (mt) cc_final: 0.7132 (mt) REVERT: N 349 MET cc_start: 0.8297 (tpt) cc_final: 0.8025 (tpp) REVERT: N 456 ASP cc_start: 0.7766 (OUTLIER) cc_final: 0.7438 (m-30) REVERT: O 55 VAL cc_start: 0.8861 (t) cc_final: 0.8527 (p) REVERT: O 70 GLU cc_start: 0.7940 (pm20) cc_final: 0.7505 (pm20) REVERT: P 82 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7722 (mm-30) REVERT: P 115 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7395 (mp0) REVERT: P 127 ASP cc_start: 0.8453 (OUTLIER) cc_final: 0.8239 (t0) REVERT: P 401 TYR cc_start: 0.8892 (OUTLIER) cc_final: 0.8598 (m-10) REVERT: P 405 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8902 (mm) REVERT: Q 72 LYS cc_start: 0.8323 (mtmm) cc_final: 0.7591 (tttp) REVERT: Q 96 LYS cc_start: 0.8178 (mmtt) cc_final: 0.7622 (tppt) REVERT: R 82 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7504 (mm-30) REVERT: R 100 LYS cc_start: 0.8789 (tptt) cc_final: 0.8475 (tptt) REVERT: R 297 ASN cc_start: 0.8342 (OUTLIER) cc_final: 0.8074 (m-40) REVERT: R 378 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7851 (mt-10) REVERT: R 407 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8169 (mtm110) REVERT: R 453 GLU cc_start: 0.8130 (mt-10) cc_final: 0.7845 (tt0) REVERT: T 81 ASP cc_start: 0.7439 (t0) cc_final: 0.7061 (t0) REVERT: T 82 GLU cc_start: 0.8541 (mm-30) cc_final: 0.8073 (mp0) REVERT: T 111 ASN cc_start: 0.8494 (m-40) cc_final: 0.8048 (m-40) REVERT: T 269 HIS cc_start: 0.5801 (p90) cc_final: 0.5156 (p90) REVERT: T 291 LYS cc_start: 0.8488 (ttpt) cc_final: 0.8189 (mtpp) REVERT: V 80 MET cc_start: 0.6266 (tpp) cc_final: 0.5840 (tpp) REVERT: V 451 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.8108 (ttp-170) REVERT: X 80 MET cc_start: 0.6190 (tpp) cc_final: 0.5820 (tpp) REVERT: X 220 LYS cc_start: 0.8612 (mtpp) cc_final: 0.8397 (mtpt) REVERT: Y 58 ASP cc_start: 0.7931 (p0) cc_final: 0.7579 (p0) REVERT: Z 68 MET cc_start: 0.6621 (ttm) cc_final: 0.6361 (tmm) REVERT: Z 82 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8067 (mm-30) REVERT: Z 264 ASN cc_start: 0.8053 (t0) cc_final: 0.7288 (p0) REVERT: Z 349 MET cc_start: 0.8526 (tpt) cc_final: 0.8299 (tpp) REVERT: a 63 GLU cc_start: 0.8336 (pm20) cc_final: 0.7998 (mt-10) REVERT: a 106 VAL cc_start: 0.8407 (t) cc_final: 0.8175 (m) REVERT: b 82 GLU cc_start: 0.8411 (mm-30) cc_final: 0.7914 (mm-30) REVERT: b 115 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.7225 (mp0) REVERT: b 127 ASP cc_start: 0.8095 (t70) cc_final: 0.7805 (t0) REVERT: b 202 SER cc_start: 0.8334 (OUTLIER) cc_final: 0.7722 (t) REVERT: b 205 GLU cc_start: 0.7961 (mm-30) cc_final: 0.7699 (tp30) REVERT: b 318 MET cc_start: 0.7126 (mmm) cc_final: 0.6872 (mmm) REVERT: c 6 SER cc_start: 0.7156 (t) cc_final: 0.6914 (m) REVERT: c 68 GLU cc_start: 0.8344 (mm-30) cc_final: 0.7942 (tp30) REVERT: c 88 GLU cc_start: 0.7047 (mt-10) cc_final: 0.6820 (mm-30) REVERT: c 111 PRO cc_start: 0.6337 (Cg_exo) cc_final: 0.6109 (Cg_endo) REVERT: c 118 GLU cc_start: 0.7464 (mm-30) cc_final: 0.7086 (mt-10) REVERT: d 80 MET cc_start: 0.7931 (tpt) cc_final: 0.7538 (tpt) REVERT: d 82 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7812 (mm-30) REVERT: d 107 ASP cc_start: 0.7691 (t0) cc_final: 0.7322 (t0) REVERT: d 110 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7708 (mm-30) REVERT: d 115 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7571 (mp0) REVERT: d 211 ASP cc_start: 0.8203 (t0) cc_final: 0.7798 (t0) REVERT: d 297 ASN cc_start: 0.8513 (OUTLIER) cc_final: 0.8123 (m110) REVERT: d 338 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7675 (mm-30) REVERT: d 341 GLU cc_start: 0.8359 (mm-30) cc_final: 0.8127 (mm-30) REVERT: d 435 GLU cc_start: 0.6839 (pm20) cc_final: 0.6497 (pm20) REVERT: d 469 SER cc_start: 0.9050 (OUTLIER) cc_final: 0.8716 (p) REVERT: e 52 ARG cc_start: 0.8148 (OUTLIER) cc_final: 0.5912 (ttp-170) REVERT: e 72 LYS cc_start: 0.8379 (mtpp) cc_final: 0.7527 (tttp) REVERT: f 68 MET cc_start: 0.5948 (tpp) cc_final: 0.5516 (tmm) REVERT: f 314 VAL cc_start: 0.8492 (t) cc_final: 0.8240 (m) REVERT: f 378 GLU cc_start: 0.8170 (mt-10) cc_final: 0.7774 (mt-10) REVERT: f 421 ARG cc_start: 0.8218 (ttp-110) cc_final: 0.7841 (ttp-110) REVERT: h 86 ASN cc_start: 0.8372 (t0) cc_final: 0.8146 (t0) REVERT: h 314 VAL cc_start: 0.8318 (t) cc_final: 0.7933 (m) REVERT: h 316 GLU cc_start: 0.8102 (tp30) cc_final: 0.7725 (tp30) REVERT: h 366 LYS cc_start: 0.8744 (tptp) cc_final: 0.8543 (tptp) REVERT: h 421 ARG cc_start: 0.8429 (ttp-110) cc_final: 0.8186 (ttp-110) REVERT: i 39 ASP cc_start: 0.7505 (t0) cc_final: 0.7027 (t0) REVERT: i 96 LYS cc_start: 0.7934 (mmmm) cc_final: 0.7507 (tmmt) REVERT: i 120 ARG cc_start: 0.6824 (ttt-90) cc_final: 0.6212 (ttp80) REVERT: j 80 MET cc_start: 0.7973 (tpp) cc_final: 0.7358 (tpp) REVERT: j 488 ARG cc_start: 0.8060 (mtt180) cc_final: 0.7835 (mmm-85) REVERT: k 25 GLN cc_start: 0.7660 (mm-40) cc_final: 0.7360 (tm-30) REVERT: l 68 MET cc_start: 0.6722 (ttm) cc_final: 0.6410 (tmm) REVERT: l 80 MET cc_start: 0.7919 (tpp) cc_final: 0.7156 (tpp) REVERT: l 90 GLN cc_start: 0.8461 (OUTLIER) cc_final: 0.7971 (mm-40) REVERT: l 458 GLU cc_start: 0.8372 (pm20) cc_final: 0.8166 (pm20) REVERT: n 81 ASP cc_start: 0.6973 (m-30) cc_final: 0.6683 (m-30) REVERT: n 82 GLU cc_start: 0.8475 (mm-30) cc_final: 0.8100 (mm-30) REVERT: n 205 GLU cc_start: 0.7824 (mm-30) cc_final: 0.7604 (tp30) REVERT: n 264 ASN cc_start: 0.7913 (t0) cc_final: 0.7300 (p0) REVERT: n 287 ASP cc_start: 0.7877 (m-30) cc_final: 0.7666 (m-30) REVERT: n 349 MET cc_start: 0.8390 (tpt) cc_final: 0.8120 (tpp) REVERT: n 421 ARG cc_start: 0.8248 (ttp80) cc_final: 0.7943 (ptt-90) REVERT: o 68 GLU cc_start: 0.8332 (mm-30) cc_final: 0.7993 (tp30) REVERT: o 109 GLN cc_start: 0.7544 (mm-40) cc_final: 0.7254 (mt0) REVERT: p 82 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7728 (mm-30) REVERT: p 92 MET cc_start: 0.8232 (tpp) cc_final: 0.7936 (ttt) REVERT: p 110 GLU cc_start: 0.8042 (mm-30) cc_final: 0.7679 (mm-30) REVERT: p 129 GLU cc_start: 0.8296 (mm-30) cc_final: 0.7996 (mm-30) REVERT: p 177 TYR cc_start: 0.8416 (m-80) cc_final: 0.7033 (m-80) REVERT: p 254 ASN cc_start: 0.7311 (OUTLIER) cc_final: 0.7039 (t0) REVERT: q 96 LYS cc_start: 0.7948 (mmtm) cc_final: 0.7493 (tppt) REVERT: r 68 MET cc_start: 0.6164 (mtp) cc_final: 0.5918 (tmm) REVERT: r 82 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7585 (mm-30) REVERT: r 318 MET cc_start: 0.6339 (mmm) cc_final: 0.6120 (mmm) REVERT: r 338 GLU cc_start: 0.7569 (tt0) cc_final: 0.7295 (tt0) REVERT: t 68 MET cc_start: 0.6068 (tpp) cc_final: 0.5746 (tmm) REVERT: t 202 SER cc_start: 0.8404 (p) cc_final: 0.7957 (t) REVERT: t 314 VAL cc_start: 0.8370 (t) cc_final: 0.8088 (m) REVERT: u 71 LEU cc_start: 0.7987 (OUTLIER) cc_final: 0.7667 (mm) REVERT: u 114 LYS cc_start: 0.7542 (tttt) cc_final: 0.7339 (ttmt) REVERT: u 120 ARG cc_start: 0.6990 (ttt90) cc_final: 0.6495 (tmm160) REVERT: v 68 MET cc_start: 0.6085 (tpp) cc_final: 0.5662 (tmm) REVERT: v 80 MET cc_start: 0.7398 (tpp) cc_final: 0.7187 (tpp) REVERT: v 366 LYS cc_start: 0.8667 (tptp) cc_final: 0.8417 (tptm) REVERT: x 113 LYS cc_start: 0.8754 (mtpp) cc_final: 0.8511 (mtmm) REVERT: x 177 TYR cc_start: 0.7514 (m-80) cc_final: 0.7300 (m-80) REVERT: x 351 LYS cc_start: 0.8916 (tttt) cc_final: 0.8714 (ttmt) REVERT: x 414 LYS cc_start: 0.4598 (pttp) cc_final: 0.3748 (mttt) REVERT: y 120 ARG cc_start: 0.6923 (ttt-90) cc_final: 0.6172 (tmm-80) REVERT: z 264 ASN cc_start: 0.7812 (t0) cc_final: 0.7309 (p0) REVERT: z 298 ILE cc_start: 0.8562 (mp) cc_final: 0.8348 (mm) REVERT: z 333 ASP cc_start: 0.8860 (m-30) cc_final: 0.8345 (t0) REVERT: z 380 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7945 (tt0) REVERT: z 393 MET cc_start: 0.8399 (mmm) cc_final: 0.8065 (mmm) REVERT: 1 11 GLU cc_start: 0.8034 (mt-10) cc_final: 0.7586 (tt0) REVERT: 1 63 GLU cc_start: 0.8280 (pm20) cc_final: 0.7652 (mt-10) REVERT: 1 66 MET cc_start: 0.7777 (ttm) cc_final: 0.7454 (ttt) REVERT: 1 68 GLU cc_start: 0.8343 (mm-30) cc_final: 0.8090 (tp30) REVERT: 2 121 LYS cc_start: 0.8724 (mtpp) cc_final: 0.8507 (ttpt) REVERT: 2 205 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7485 (tp30) REVERT: 2 338 GLU cc_start: 0.8150 (tp30) cc_final: 0.7897 (tp30) REVERT: 3 89 LEU cc_start: 0.7085 (tp) cc_final: 0.6815 (tp) REVERT: 3 112 GLU cc_start: 0.6884 (mp0) cc_final: 0.6616 (pm20) REVERT: 4 82 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7597 (mm-30) REVERT: 4 115 GLU cc_start: 0.7794 (mp0) cc_final: 0.7453 (mp0) REVERT: 4 232 ASP cc_start: 0.8309 (OUTLIER) cc_final: 0.8047 (t70) REVERT: 4 234 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7920 (ttm110) REVERT: 4 250 ASP cc_start: 0.7820 (t70) cc_final: 0.7578 (t70) REVERT: 4 335 LYS cc_start: 0.8855 (OUTLIER) cc_final: 0.8285 (mppt) REVERT: 5 63 GLU cc_start: 0.8109 (pm20) cc_final: 0.7648 (mt-10) REVERT: 6 82 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7709 (mm-30) REVERT: 6 177 TYR cc_start: 0.7403 (m-80) cc_final: 0.7157 (m-80) REVERT: 6 380 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7880 (tt0) REVERT: 8 247 VAL cc_start: 0.8942 (t) cc_final: 0.8449 (m) REVERT: 8 314 VAL cc_start: 0.8367 (t) cc_final: 0.8053 (m) REVERT: 8 368 LYS cc_start: 0.8542 (mttt) cc_final: 0.8310 (mttp) REVERT: 8 428 LYS cc_start: 0.9006 (tppt) cc_final: 0.8796 (tptp) REVERT: 8 447 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.9037 (mm) outliers start: 587 outliers final: 472 residues processed: 3388 average time/residue: 1.1042 time to fit residues: 6510.5996 Evaluate side-chains 3419 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 495 poor density : 2924 time to evaluate : 9.716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 125 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 129 GLU Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 217 GLU Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 175 LEU Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 419 LEU Chi-restraints excluded: chain H residue 215 THR Chi-restraints excluded: chain H residue 229 GLU Chi-restraints excluded: chain H residue 372 ASN Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain J residue 169 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain J residue 467 SER Chi-restraints excluded: chain L residue 137 SER Chi-restraints excluded: chain L residue 169 THR Chi-restraints excluded: chain L residue 215 THR Chi-restraints excluded: chain L residue 223 LYS Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 LEU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 58 ASP Chi-restraints excluded: chain M residue 60 ASN Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 83 ILE Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 213 LYS Chi-restraints excluded: chain N residue 223 LYS Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 401 TYR Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 6 SER Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 202 SER Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain P residue 217 GLU Chi-restraints excluded: chain P residue 269 HIS Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 369 VAL Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 417 GLN Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 456 ASP Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 35 LEU Chi-restraints excluded: chain Q residue 56 THR Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 124 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 202 SER Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 302 GLN Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 407 ARG Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 56 THR Chi-restraints excluded: chain S residue 73 ILE Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain T residue 485 LEU Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 39 ASP Chi-restraints excluded: chain U residue 56 THR Chi-restraints excluded: chain U residue 65 VAL Chi-restraints excluded: chain U residue 73 ILE Chi-restraints excluded: chain U residue 74 THR Chi-restraints excluded: chain V residue 83 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 220 LYS Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 302 GLN Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 372 ASN Chi-restraints excluded: chain V residue 380 GLU Chi-restraints excluded: chain V residue 451 ARG Chi-restraints excluded: chain V residue 454 VAL Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 166 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 329 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain X residue 440 ASP Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 109 GLN Chi-restraints excluded: chain Z residue 83 ILE Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 124 LEU Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 329 VAL Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 50 GLU Chi-restraints excluded: chain a residue 73 ILE Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 97 SER Chi-restraints excluded: chain b residue 68 MET Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 202 SER Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 269 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 308 GLU Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 89 LEU Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 112 ASN Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 206 LEU Chi-restraints excluded: chain d residue 254 ASN Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 331 ILE Chi-restraints excluded: chain d residue 373 THR Chi-restraints excluded: chain d residue 443 SER Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 56 THR Chi-restraints excluded: chain e residue 69 SER Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 124 LEU Chi-restraints excluded: chain f residue 126 GLU Chi-restraints excluded: chain f residue 215 THR Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 373 THR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 6 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 124 LEU Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 269 HIS Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 287 ASP Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 323 SER Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 454 VAL Chi-restraints excluded: chain h residue 456 ASP Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 10 LYS Chi-restraints excluded: chain i residue 13 ILE Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 56 THR Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 287 ASP Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 298 ILE Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 13 ILE Chi-restraints excluded: chain k residue 16 LYS Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 56 THR Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain k residue 97 SER Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 90 GLN Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 392 MET Chi-restraints excluded: chain l residue 410 ILE Chi-restraints excluded: chain l residue 429 GLN Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 61 ASN Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 83 ILE Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 297 ASN Chi-restraints excluded: chain n residue 307 VAL Chi-restraints excluded: chain n residue 308 GLU Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 56 THR Chi-restraints excluded: chain o residue 57 VAL Chi-restraints excluded: chain o residue 92 GLU Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 178 MET Chi-restraints excluded: chain p residue 202 SER Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 254 ASN Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 283 THR Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 369 VAL Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 447 LEU Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 206 LEU Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 269 HIS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 291 LYS Chi-restraints excluded: chain r residue 419 LEU Chi-restraints excluded: chain r residue 456 ASP Chi-restraints excluded: chain s residue 6 SER Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 74 THR Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 101 LEU Chi-restraints excluded: chain t residue 124 LEU Chi-restraints excluded: chain t residue 252 ILE Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 308 GLU Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 331 ILE Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 14 ASN Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 72 LYS Chi-restraints excluded: chain u residue 73 ILE Chi-restraints excluded: chain u residue 74 THR Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 92 MET Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 112 ASN Chi-restraints excluded: chain v residue 154 GLU Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 410 ILE Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 3 LYS Chi-restraints excluded: chain w residue 13 ILE Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 92 MET Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 127 ASP Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 323 SER Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 16 LYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain z residue 83 ILE Chi-restraints excluded: chain z residue 86 ASN Chi-restraints excluded: chain z residue 92 MET Chi-restraints excluded: chain z residue 112 ASN Chi-restraints excluded: chain z residue 114 VAL Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 308 GLU Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 1 residue 73 ILE Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 2 residue 206 LEU Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 308 GLU Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 398 LEU Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 431 VAL Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 54 THR Chi-restraints excluded: chain 3 residue 93 LEU Chi-restraints excluded: chain 3 residue 117 ILE Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 234 ARG Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 331 ILE Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 380 GLU Chi-restraints excluded: chain 4 residue 398 LEU Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 27 GLU Chi-restraints excluded: chain 5 residue 28 VAL Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 56 THR Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 6 residue 454 VAL Chi-restraints excluded: chain 7 residue 6 SER Chi-restraints excluded: chain 7 residue 32 LEU Chi-restraints excluded: chain 7 residue 56 THR Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 7 residue 98 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 329 VAL Chi-restraints excluded: chain 8 residue 447 LEU Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 983 optimal weight: 20.0000 chunk 635 optimal weight: 7.9990 chunk 949 optimal weight: 10.0000 chunk 479 optimal weight: 9.9990 chunk 312 optimal weight: 50.0000 chunk 308 optimal weight: 50.0000 chunk 1011 optimal weight: 10.0000 chunk 1083 optimal weight: 8.9990 chunk 786 optimal weight: 20.0000 chunk 148 optimal weight: 50.0000 chunk 1250 optimal weight: 20.0000 overall best weight: 9.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 409 GLN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 136 GLN J 136 GLN J 176 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 254 ASN d 313 HIS d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS i 79 ASN ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 25 GLN l 254 ASN l 409 GLN ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 355 ASN p 79 GLN p 112 ASN p 254 ASN r 313 HIS ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 362 ASN ** v 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 372 ASN ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 355 ASN 2 372 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 176 GLN 6 313 HIS ** 6 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 436 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7532 moved from start: 0.8205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 135930 Z= 0.305 Angle : 0.629 14.314 184020 Z= 0.326 Chirality : 0.044 0.260 19950 Planarity : 0.006 0.090 24180 Dihedral : 5.344 85.845 18030 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 10.78 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.69 % Favored : 97.14 % Rotamer: Outliers : 4.28 % Allowed : 15.78 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.06), residues: 16590 helix: 1.08 (0.06), residues: 6690 sheet: 0.43 (0.14), residues: 1440 loop : -0.29 (0.06), residues: 8460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP l 96 HIS 0.007 0.001 HIS T 269 PHE 0.025 0.002 PHE X 243 TYR 0.028 0.002 TYR N 272 ARG 0.009 0.001 ARG t 421 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3654 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 610 poor density : 3044 time to evaluate : 13.240 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 220 LYS cc_start: 0.8577 (mtpp) cc_final: 0.8264 (mtpp) REVERT: B 385 LEU cc_start: 0.7936 (mt) cc_final: 0.7612 (mt) REVERT: D 177 TYR cc_start: 0.8657 (m-80) cc_final: 0.7664 (m-80) REVERT: F 150 GLN cc_start: 0.8715 (tp-100) cc_final: 0.8210 (tm-30) REVERT: F 377 LYS cc_start: 0.8385 (mmmm) cc_final: 0.7568 (mmmt) REVERT: H 178 MET cc_start: 0.8010 (mmm) cc_final: 0.7686 (mmm) REVERT: H 229 GLU cc_start: 0.8930 (OUTLIER) cc_final: 0.8547 (mp0) REVERT: H 408 GLU cc_start: 0.7460 (mm-30) cc_final: 0.7148 (mm-30) REVERT: J 375 GLU cc_start: 0.8484 (pm20) cc_final: 0.8268 (pm20) REVERT: L 177 TYR cc_start: 0.8633 (m-80) cc_final: 0.8398 (m-80) REVERT: L 220 LYS cc_start: 0.8650 (mtpp) cc_final: 0.8424 (mttt) REVERT: L 385 LEU cc_start: 0.7514 (mt) cc_final: 0.7199 (mt) REVERT: M 10 LYS cc_start: 0.8746 (ttmm) cc_final: 0.8533 (tttm) REVERT: N 349 MET cc_start: 0.8274 (tpt) cc_final: 0.8024 (tpp) REVERT: N 456 ASP cc_start: 0.7751 (OUTLIER) cc_final: 0.7434 (m-30) REVERT: O 55 VAL cc_start: 0.8871 (t) cc_final: 0.8529 (p) REVERT: O 70 GLU cc_start: 0.7923 (pm20) cc_final: 0.7490 (pm20) REVERT: P 115 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7364 (mp0) REVERT: P 401 TYR cc_start: 0.8873 (OUTLIER) cc_final: 0.8549 (m-10) REVERT: P 405 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8897 (mm) REVERT: Q 72 LYS cc_start: 0.8334 (mtmm) cc_final: 0.7627 (tttp) REVERT: R 82 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7515 (mm-30) REVERT: R 100 LYS cc_start: 0.8834 (tptt) cc_final: 0.8533 (tptt) REVERT: R 297 ASN cc_start: 0.8362 (OUTLIER) cc_final: 0.8134 (m-40) REVERT: R 378 GLU cc_start: 0.8106 (mt-10) cc_final: 0.7890 (mt-10) REVERT: R 407 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.8167 (mtm110) REVERT: R 453 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7834 (tt0) REVERT: S 70 GLU cc_start: 0.8002 (pm20) cc_final: 0.7562 (pm20) REVERT: T 81 ASP cc_start: 0.7509 (t0) cc_final: 0.7148 (t0) REVERT: T 82 GLU cc_start: 0.8472 (mm-30) cc_final: 0.8091 (mp0) REVERT: T 111 ASN cc_start: 0.8482 (m-40) cc_final: 0.8062 (m-40) REVERT: T 269 HIS cc_start: 0.5916 (p90) cc_final: 0.5353 (p90) REVERT: T 291 LYS cc_start: 0.8508 (ttpt) cc_final: 0.8182 (mtpp) REVERT: U 29 GLU cc_start: 0.7379 (OUTLIER) cc_final: 0.7146 (tm-30) REVERT: V 80 MET cc_start: 0.6247 (tpp) cc_final: 0.5890 (tpp) REVERT: V 451 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.8095 (ttp-170) REVERT: W 70 GLU cc_start: 0.7480 (pm20) cc_final: 0.7230 (pm20) REVERT: X 80 MET cc_start: 0.6227 (tpp) cc_final: 0.5860 (tpp) REVERT: X 204 GLU cc_start: 0.7392 (mt-10) cc_final: 0.7090 (mp0) REVERT: X 220 LYS cc_start: 0.8603 (mtpp) cc_final: 0.8393 (mtpt) REVERT: X 453 GLU cc_start: 0.8159 (mt-10) cc_final: 0.7917 (tt0) REVERT: Y 29 GLU cc_start: 0.7567 (tm-30) cc_final: 0.7308 (tm-30) REVERT: Y 58 ASP cc_start: 0.7930 (p0) cc_final: 0.7567 (p0) REVERT: Y 97 SER cc_start: 0.8458 (OUTLIER) cc_final: 0.8239 (m) REVERT: Z 68 MET cc_start: 0.6677 (ttm) cc_final: 0.6412 (tmm) REVERT: Z 82 GLU cc_start: 0.8419 (mm-30) cc_final: 0.8072 (mm-30) REVERT: Z 264 ASN cc_start: 0.7976 (t0) cc_final: 0.7292 (p0) REVERT: Z 349 MET cc_start: 0.8524 (tpt) cc_final: 0.8321 (tpp) REVERT: Z 421 ARG cc_start: 0.8220 (ttp-110) cc_final: 0.7876 (ptt-90) REVERT: a 63 GLU cc_start: 0.8286 (pm20) cc_final: 0.8035 (mt-10) REVERT: a 106 VAL cc_start: 0.8416 (t) cc_final: 0.8170 (m) REVERT: b 82 GLU cc_start: 0.8413 (mm-30) cc_final: 0.7920 (mm-30) REVERT: b 92 MET cc_start: 0.7780 (OUTLIER) cc_final: 0.7436 (ttt) REVERT: b 115 GLU cc_start: 0.7600 (OUTLIER) cc_final: 0.7243 (mp0) REVERT: b 127 ASP cc_start: 0.8095 (t70) cc_final: 0.7820 (t0) REVERT: b 205 GLU cc_start: 0.7934 (mm-30) cc_final: 0.7710 (tp30) REVERT: c 6 SER cc_start: 0.7188 (t) cc_final: 0.6964 (m) REVERT: c 35 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8362 (tp) REVERT: c 58 ASP cc_start: 0.7805 (p0) cc_final: 0.7528 (p0) REVERT: c 68 GLU cc_start: 0.8345 (mm-30) cc_final: 0.7927 (tp30) REVERT: c 88 GLU cc_start: 0.7071 (mt-10) cc_final: 0.6847 (mm-30) REVERT: c 118 GLU cc_start: 0.7457 (mm-30) cc_final: 0.7204 (mt-10) REVERT: d 80 MET cc_start: 0.7920 (tpt) cc_final: 0.7665 (tpt) REVERT: d 82 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7804 (mm-30) REVERT: d 107 ASP cc_start: 0.7728 (t0) cc_final: 0.7368 (t0) REVERT: d 110 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7703 (mm-30) REVERT: d 115 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7546 (mp0) REVERT: d 211 ASP cc_start: 0.8223 (t0) cc_final: 0.7953 (t0) REVERT: d 297 ASN cc_start: 0.8505 (OUTLIER) cc_final: 0.8069 (m-40) REVERT: d 341 GLU cc_start: 0.8339 (mm-30) cc_final: 0.8124 (mm-30) REVERT: d 435 GLU cc_start: 0.6830 (pm20) cc_final: 0.6495 (pm20) REVERT: d 469 SER cc_start: 0.9055 (OUTLIER) cc_final: 0.8731 (p) REVERT: e 52 ARG cc_start: 0.8153 (OUTLIER) cc_final: 0.6124 (ttp-170) REVERT: e 63 GLU cc_start: 0.8149 (pm20) cc_final: 0.7815 (mt-10) REVERT: f 68 MET cc_start: 0.5983 (tpp) cc_final: 0.5553 (tmm) REVERT: f 264 ASN cc_start: 0.8340 (t0) cc_final: 0.7304 (p0) REVERT: f 314 VAL cc_start: 0.8521 (t) cc_final: 0.8269 (m) REVERT: f 378 GLU cc_start: 0.8200 (mt-10) cc_final: 0.7812 (mt-10) REVERT: h 86 ASN cc_start: 0.8358 (t0) cc_final: 0.8136 (t0) REVERT: h 314 VAL cc_start: 0.8310 (t) cc_final: 0.7938 (m) REVERT: h 374 LYS cc_start: 0.8608 (mtpt) cc_final: 0.8368 (tttm) REVERT: h 421 ARG cc_start: 0.8440 (ttp-110) cc_final: 0.8205 (ttp-110) REVERT: i 79 ASN cc_start: 0.5105 (t0) cc_final: 0.4896 (t0) REVERT: i 96 LYS cc_start: 0.8003 (OUTLIER) cc_final: 0.7588 (tmmt) REVERT: i 120 ARG cc_start: 0.6825 (ttt-90) cc_final: 0.6197 (ttp80) REVERT: j 269 HIS cc_start: 0.6204 (OUTLIER) cc_final: 0.5978 (p90) REVERT: j 488 ARG cc_start: 0.8029 (mtt180) cc_final: 0.7814 (mmm-85) REVERT: k 96 LYS cc_start: 0.8171 (mmtt) cc_final: 0.7351 (tmmt) REVERT: l 68 MET cc_start: 0.6769 (ttm) cc_final: 0.6460 (tmm) REVERT: l 80 MET cc_start: 0.7933 (tpp) cc_final: 0.7271 (tpp) REVERT: l 90 GLN cc_start: 0.8448 (OUTLIER) cc_final: 0.7956 (mm-40) REVERT: l 264 ASN cc_start: 0.8291 (t0) cc_final: 0.7166 (p0) REVERT: l 430 TYR cc_start: 0.8441 (m-80) cc_final: 0.8219 (m-80) REVERT: n 82 GLU cc_start: 0.8511 (mm-30) cc_final: 0.8148 (mm-30) REVERT: n 205 GLU cc_start: 0.7856 (mm-30) cc_final: 0.7442 (tp30) REVERT: n 264 ASN cc_start: 0.7931 (t0) cc_final: 0.7290 (p0) REVERT: n 349 MET cc_start: 0.8362 (tpt) cc_final: 0.8116 (tpp) REVERT: n 421 ARG cc_start: 0.8239 (ttp80) cc_final: 0.7921 (ptt-90) REVERT: o 68 GLU cc_start: 0.8337 (mm-30) cc_final: 0.8094 (tp30) REVERT: p 82 GLU cc_start: 0.8297 (mm-30) cc_final: 0.7785 (mm-30) REVERT: p 92 MET cc_start: 0.8235 (tpp) cc_final: 0.8006 (ttt) REVERT: p 110 GLU cc_start: 0.7997 (mm-30) cc_final: 0.7744 (mm-30) REVERT: p 115 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7312 (mp0) REVERT: r 68 MET cc_start: 0.6358 (mtp) cc_final: 0.6109 (tmm) REVERT: r 82 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7607 (mm-30) REVERT: r 318 MET cc_start: 0.6339 (mmm) cc_final: 0.6119 (mmm) REVERT: t 202 SER cc_start: 0.8371 (p) cc_final: 0.7930 (t) REVERT: t 314 VAL cc_start: 0.8382 (t) cc_final: 0.8105 (m) REVERT: u 120 ARG cc_start: 0.6995 (ttt90) cc_final: 0.6644 (ttp80) REVERT: v 80 MET cc_start: 0.7414 (tpp) cc_final: 0.7203 (tpp) REVERT: v 253 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7215 (mm-30) REVERT: v 366 LYS cc_start: 0.8680 (tptp) cc_final: 0.8456 (tptm) REVERT: x 113 LYS cc_start: 0.8743 (mtpp) cc_final: 0.8498 (mtmm) REVERT: x 177 TYR cc_start: 0.7512 (m-80) cc_final: 0.7292 (m-80) REVERT: x 414 LYS cc_start: 0.4539 (pttp) cc_final: 0.3644 (mmtt) REVERT: z 208 ASN cc_start: 0.7931 (m-40) cc_final: 0.7631 (m110) REVERT: z 264 ASN cc_start: 0.7772 (t0) cc_final: 0.7343 (p0) REVERT: z 298 ILE cc_start: 0.8596 (mp) cc_final: 0.8371 (mm) REVERT: z 333 ASP cc_start: 0.8859 (m-30) cc_final: 0.8392 (t0) REVERT: z 380 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7938 (tt0) REVERT: z 393 MET cc_start: 0.8387 (mmm) cc_final: 0.8053 (mmm) REVERT: 1 11 GLU cc_start: 0.8034 (mt-10) cc_final: 0.7595 (tt0) REVERT: 1 63 GLU cc_start: 0.8267 (pm20) cc_final: 0.7733 (mt-10) REVERT: 1 66 MET cc_start: 0.7747 (ttm) cc_final: 0.7450 (ttt) REVERT: 1 68 GLU cc_start: 0.8359 (mm-30) cc_final: 0.8054 (tp30) REVERT: 2 205 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7550 (tp30) REVERT: 2 338 GLU cc_start: 0.8148 (tp30) cc_final: 0.7937 (tp30) REVERT: 3 89 LEU cc_start: 0.7129 (tp) cc_final: 0.6873 (tp) REVERT: 4 82 GLU cc_start: 0.8242 (mm-30) cc_final: 0.8037 (mm-30) REVERT: 4 115 GLU cc_start: 0.7762 (mp0) cc_final: 0.7429 (mp0) REVERT: 4 177 TYR cc_start: 0.7442 (m-80) cc_final: 0.7078 (m-80) REVERT: 4 232 ASP cc_start: 0.8366 (OUTLIER) cc_final: 0.8104 (t70) REVERT: 4 234 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7962 (ttm110) REVERT: 4 250 ASP cc_start: 0.7774 (t70) cc_final: 0.7538 (t70) REVERT: 4 335 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8257 (mppt) REVERT: 5 63 GLU cc_start: 0.8154 (pm20) cc_final: 0.7681 (mt-10) REVERT: 5 67 ARG cc_start: 0.8260 (ptp-170) cc_final: 0.8025 (ptp-170) REVERT: 6 107 ASP cc_start: 0.7819 (t0) cc_final: 0.7522 (t0) REVERT: 6 110 GLU cc_start: 0.8254 (mm-30) cc_final: 0.8011 (mm-30) REVERT: 6 264 ASN cc_start: 0.8248 (t0) cc_final: 0.7974 (t0) REVERT: 6 380 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7857 (tt0) REVERT: 6 421 ARG cc_start: 0.8257 (ttp-110) cc_final: 0.7972 (ttp-110) REVERT: 8 82 GLU cc_start: 0.8075 (mm-30) cc_final: 0.7849 (mm-30) REVERT: 8 247 VAL cc_start: 0.8943 (t) cc_final: 0.8456 (m) REVERT: 8 314 VAL cc_start: 0.8373 (t) cc_final: 0.8064 (m) REVERT: 8 368 LYS cc_start: 0.8523 (mttt) cc_final: 0.8321 (mttp) REVERT: 8 447 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.9035 (mm) outliers start: 610 outliers final: 500 residues processed: 3392 average time/residue: 1.0973 time to fit residues: 6496.0220 Evaluate side-chains 3458 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 524 poor density : 2934 time to evaluate : 10.860 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 129 GLU Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 217 GLU Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 175 LEU Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 419 LEU Chi-restraints excluded: chain F residue 456 ASP Chi-restraints excluded: chain H residue 229 GLU Chi-restraints excluded: chain H residue 365 GLN Chi-restraints excluded: chain H residue 372 ASN Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain J residue 169 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain L residue 137 SER Chi-restraints excluded: chain L residue 169 THR Chi-restraints excluded: chain L residue 215 THR Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 LEU Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 58 ASP Chi-restraints excluded: chain M residue 60 ASN Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 83 ILE Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 213 LYS Chi-restraints excluded: chain N residue 223 LYS Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 374 LYS Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 6 SER Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 202 SER Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain P residue 217 GLU Chi-restraints excluded: chain P residue 269 HIS Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 417 GLN Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 456 ASP Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 56 THR Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 124 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 302 GLN Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 407 ARG Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain R residue 454 VAL Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 56 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 73 ILE Chi-restraints excluded: chain S residue 74 THR Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 215 THR Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain T residue 485 LEU Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 29 GLU Chi-restraints excluded: chain U residue 39 ASP Chi-restraints excluded: chain U residue 56 THR Chi-restraints excluded: chain U residue 73 ILE Chi-restraints excluded: chain U residue 74 THR Chi-restraints excluded: chain V residue 83 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 302 GLN Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 372 ASN Chi-restraints excluded: chain V residue 380 GLU Chi-restraints excluded: chain V residue 440 ASP Chi-restraints excluded: chain V residue 451 ARG Chi-restraints excluded: chain V residue 454 VAL Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 74 THR Chi-restraints excluded: chain W residue 97 SER Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 166 THR Chi-restraints excluded: chain X residue 169 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 329 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain X residue 440 ASP Chi-restraints excluded: chain Y residue 7 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 109 GLN Chi-restraints excluded: chain Z residue 83 ILE Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 124 LEU Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 217 GLU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 329 VAL Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 50 GLU Chi-restraints excluded: chain a residue 56 THR Chi-restraints excluded: chain a residue 73 ILE Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 92 MET Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 269 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 307 VAL Chi-restraints excluded: chain b residue 308 GLU Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 LEU Chi-restraints excluded: chain c residue 56 THR Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 89 LEU Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 112 ASN Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 206 LEU Chi-restraints excluded: chain d residue 254 ASN Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 331 ILE Chi-restraints excluded: chain d residue 373 THR Chi-restraints excluded: chain d residue 419 LEU Chi-restraints excluded: chain d residue 443 SER Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 56 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 124 LEU Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 308 GLU Chi-restraints excluded: chain f residue 323 SER Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 373 THR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 410 ILE Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 6 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 124 LEU Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 166 THR Chi-restraints excluded: chain h residue 217 GLU Chi-restraints excluded: chain h residue 238 LEU Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 287 ASP Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 323 SER Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 454 VAL Chi-restraints excluded: chain h residue 456 ASP Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 10 LYS Chi-restraints excluded: chain i residue 13 ILE Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 56 THR Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 96 LYS Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain i residue 98 LEU Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 269 HIS Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 298 ILE Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 323 SER Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain j residue 441 VAL Chi-restraints excluded: chain j residue 453 GLU Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 25 GLN Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 56 THR Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 90 GLN Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 269 HIS Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 308 GLU Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 410 ILE Chi-restraints excluded: chain l residue 428 LYS Chi-restraints excluded: chain l residue 429 GLN Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 61 ASN Chi-restraints excluded: chain m residue 65 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain n residue 83 ILE Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 307 VAL Chi-restraints excluded: chain n residue 308 GLU Chi-restraints excluded: chain n residue 312 VAL Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 56 THR Chi-restraints excluded: chain o residue 57 VAL Chi-restraints excluded: chain o residue 58 ASP Chi-restraints excluded: chain o residue 92 GLU Chi-restraints excluded: chain p residue 77 SER Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 124 LEU Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 178 MET Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 369 VAL Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 447 LEU Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 11 GLU Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain q residue 77 VAL Chi-restraints excluded: chain q residue 89 LEU Chi-restraints excluded: chain r residue 112 ASN Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 206 LEU Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 269 HIS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 291 LYS Chi-restraints excluded: chain r residue 419 LEU Chi-restraints excluded: chain r residue 456 ASP Chi-restraints excluded: chain s residue 6 SER Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 74 THR Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 101 LEU Chi-restraints excluded: chain t residue 124 LEU Chi-restraints excluded: chain t residue 127 ASP Chi-restraints excluded: chain t residue 252 ILE Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 308 GLU Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 331 ILE Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 14 ASN Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 73 ILE Chi-restraints excluded: chain u residue 74 THR Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 92 MET Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 123 GLU Chi-restraints excluded: chain v residue 154 GLU Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 410 ILE Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 3 LYS Chi-restraints excluded: chain w residue 13 ILE Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 92 MET Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 175 LEU Chi-restraints excluded: chain x residue 178 MET Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 323 SER Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 16 LYS Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain y residue 77 VAL Chi-restraints excluded: chain z residue 83 ILE Chi-restraints excluded: chain z residue 86 ASN Chi-restraints excluded: chain z residue 92 MET Chi-restraints excluded: chain z residue 114 VAL Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 308 GLU Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 314 VAL Chi-restraints excluded: chain z residue 329 VAL Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 1 residue 73 ILE Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 86 ASN Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 2 residue 178 MET Chi-restraints excluded: chain 2 residue 206 LEU Chi-restraints excluded: chain 2 residue 230 SER Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 308 GLU Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 398 LEU Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 54 THR Chi-restraints excluded: chain 3 residue 93 LEU Chi-restraints excluded: chain 3 residue 117 ILE Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 176 GLN Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 234 ARG Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 380 GLU Chi-restraints excluded: chain 4 residue 398 LEU Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 28 VAL Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 56 THR Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 202 SER Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 308 GLU Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 6 residue 454 VAL Chi-restraints excluded: chain 7 residue 56 THR Chi-restraints excluded: chain 7 residue 89 LEU Chi-restraints excluded: chain 7 residue 91 VAL Chi-restraints excluded: chain 7 residue 98 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 329 VAL Chi-restraints excluded: chain 8 residue 365 GLN Chi-restraints excluded: chain 8 residue 447 LEU Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1446 optimal weight: 8.9990 chunk 1523 optimal weight: 10.0000 chunk 1390 optimal weight: 10.0000 chunk 1481 optimal weight: 10.0000 chunk 891 optimal weight: 6.9990 chunk 645 optimal weight: 9.9990 chunk 1163 optimal weight: 4.9990 chunk 454 optimal weight: 20.0000 chunk 1339 optimal weight: 20.0000 chunk 1401 optimal weight: 8.9990 chunk 1476 optimal weight: 9.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 409 GLN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 372 ASN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 136 GLN J 136 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 ASN ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 61 ASN V 302 GLN ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 254 ASN d 313 HIS d 355 ASN d 409 GLN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 355 ASN h 112 ASN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 254 ASN l 409 GLN ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 254 ASN n 297 ASN n 355 ASN p 79 GLN p 112 ASN p 254 ASN r 313 HIS ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 112 ASN v 208 ASN v 362 ASN x 176 GLN ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 112 ASN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 355 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 176 GLN 4 313 HIS 6 313 HIS ** 6 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 moved from start: 0.8359 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 135930 Z= 0.274 Angle : 0.618 14.543 184020 Z= 0.319 Chirality : 0.044 0.276 19950 Planarity : 0.006 0.080 24180 Dihedral : 5.292 87.497 18030 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.15 % Allowed : 2.73 % Favored : 97.12 % Rotamer: Outliers : 4.10 % Allowed : 16.43 % Favored : 79.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.06), residues: 16590 helix: 1.13 (0.06), residues: 6690 sheet: 0.37 (0.14), residues: 1440 loop : -0.26 (0.06), residues: 8460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP l 96 HIS 0.007 0.001 HIS B 400 PHE 0.027 0.002 PHE Y 101 TYR 0.024 0.002 TYR 6 177 ARG 0.010 0.001 ARG t 421 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3644 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 584 poor density : 3060 time to evaluate : 11.016 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 220 LYS cc_start: 0.8585 (mtpp) cc_final: 0.8280 (mtpp) REVERT: B 385 LEU cc_start: 0.7915 (mt) cc_final: 0.7600 (mt) REVERT: C 47 THR cc_start: 0.8098 (m) cc_final: 0.7804 (p) REVERT: D 177 TYR cc_start: 0.8668 (m-80) cc_final: 0.7694 (m-80) REVERT: F 150 GLN cc_start: 0.8726 (tp-100) cc_final: 0.8212 (tm-30) REVERT: F 374 LYS cc_start: 0.8513 (mtpt) cc_final: 0.8287 (tttt) REVERT: F 377 LYS cc_start: 0.8415 (mmmm) cc_final: 0.7599 (mmmt) REVERT: H 178 MET cc_start: 0.8035 (mmm) cc_final: 0.7715 (mmm) REVERT: H 215 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8761 (p) REVERT: H 229 GLU cc_start: 0.8914 (OUTLIER) cc_final: 0.8553 (mp0) REVERT: H 408 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7062 (mm-30) REVERT: J 221 TYR cc_start: 0.8911 (m-80) cc_final: 0.8618 (m-80) REVERT: J 375 GLU cc_start: 0.8484 (pm20) cc_final: 0.8278 (pm20) REVERT: L 385 LEU cc_start: 0.7489 (mt) cc_final: 0.7182 (mt) REVERT: M 10 LYS cc_start: 0.8754 (ttmm) cc_final: 0.8538 (tttm) REVERT: M 92 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8024 (pt0) REVERT: N 220 LYS cc_start: 0.8670 (mtpp) cc_final: 0.8409 (mttt) REVERT: N 349 MET cc_start: 0.8253 (tpt) cc_final: 0.7999 (tpp) REVERT: N 433 ASP cc_start: 0.8248 (p0) cc_final: 0.7893 (p0) REVERT: N 456 ASP cc_start: 0.7748 (OUTLIER) cc_final: 0.7419 (m-30) REVERT: O 55 VAL cc_start: 0.8868 (t) cc_final: 0.8537 (p) REVERT: O 70 GLU cc_start: 0.7927 (pm20) cc_final: 0.7506 (pm20) REVERT: P 111 ASN cc_start: 0.8202 (m-40) cc_final: 0.8000 (t0) REVERT: P 115 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7372 (mp0) REVERT: P 401 TYR cc_start: 0.8868 (OUTLIER) cc_final: 0.8566 (m-10) REVERT: P 405 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8899 (mm) REVERT: Q 72 LYS cc_start: 0.8325 (mtmm) cc_final: 0.7658 (tttp) REVERT: R 82 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7536 (mm-30) REVERT: R 100 LYS cc_start: 0.8832 (tptt) cc_final: 0.8492 (tptt) REVERT: R 297 ASN cc_start: 0.8369 (OUTLIER) cc_final: 0.8109 (m-40) REVERT: R 378 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7917 (mt-10) REVERT: R 407 ARG cc_start: 0.8564 (OUTLIER) cc_final: 0.8197 (mtm110) REVERT: R 453 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7832 (tt0) REVERT: S 70 GLU cc_start: 0.8013 (pm20) cc_final: 0.7578 (pm20) REVERT: T 81 ASP cc_start: 0.7546 (t0) cc_final: 0.7058 (t0) REVERT: T 82 GLU cc_start: 0.8478 (mm-30) cc_final: 0.8025 (mp0) REVERT: T 111 ASN cc_start: 0.8473 (m-40) cc_final: 0.8048 (m-40) REVERT: T 269 HIS cc_start: 0.5843 (p90) cc_final: 0.5333 (p90) REVERT: T 291 LYS cc_start: 0.8515 (ttpt) cc_final: 0.8216 (mtpp) REVERT: U 29 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.7110 (tm-30) REVERT: V 80 MET cc_start: 0.6281 (tpp) cc_final: 0.5860 (tpp) REVERT: V 451 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.8085 (ttp-170) REVERT: W 70 GLU cc_start: 0.7466 (pm20) cc_final: 0.7215 (pm20) REVERT: W 96 LYS cc_start: 0.7690 (mptt) cc_final: 0.7261 (mtmt) REVERT: X 80 MET cc_start: 0.6251 (tpp) cc_final: 0.5884 (tpp) REVERT: X 204 GLU cc_start: 0.7423 (mt-10) cc_final: 0.7168 (mp0) REVERT: X 220 LYS cc_start: 0.8603 (mtpp) cc_final: 0.8400 (mtpt) REVERT: X 453 GLU cc_start: 0.8152 (mt-10) cc_final: 0.7933 (tt0) REVERT: Y 58 ASP cc_start: 0.7943 (p0) cc_final: 0.7581 (p0) REVERT: Z 68 MET cc_start: 0.6661 (ttm) cc_final: 0.6391 (tmm) REVERT: Z 82 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8063 (mm-30) REVERT: Z 154 GLU cc_start: 0.8269 (pm20) cc_final: 0.8031 (pm20) REVERT: Z 196 GLU cc_start: 0.8054 (pm20) cc_final: 0.7622 (pm20) REVERT: Z 204 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7333 (mp0) REVERT: Z 220 LYS cc_start: 0.8758 (mtpp) cc_final: 0.8457 (mtpp) REVERT: Z 264 ASN cc_start: 0.7964 (t0) cc_final: 0.7377 (p0) REVERT: a 63 GLU cc_start: 0.8311 (pm20) cc_final: 0.8080 (mt-10) REVERT: b 82 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7946 (mm-30) REVERT: b 92 MET cc_start: 0.7894 (OUTLIER) cc_final: 0.7617 (ttt) REVERT: b 115 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7228 (mp0) REVERT: b 127 ASP cc_start: 0.8061 (t70) cc_final: 0.7804 (t0) REVERT: b 205 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7685 (tp30) REVERT: b 264 ASN cc_start: 0.7983 (t0) cc_final: 0.7270 (p0) REVERT: c 6 SER cc_start: 0.7206 (t) cc_final: 0.6980 (m) REVERT: c 35 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8390 (tp) REVERT: c 58 ASP cc_start: 0.7815 (p0) cc_final: 0.7540 (p0) REVERT: c 68 GLU cc_start: 0.8339 (mm-30) cc_final: 0.7897 (tp30) REVERT: c 88 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6867 (mm-30) REVERT: c 96 LYS cc_start: 0.7972 (mmtt) cc_final: 0.7444 (ttpt) REVERT: d 80 MET cc_start: 0.7929 (tpt) cc_final: 0.7687 (tpp) REVERT: d 82 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7814 (mm-30) REVERT: d 107 ASP cc_start: 0.7747 (t0) cc_final: 0.7451 (t0) REVERT: d 110 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7856 (mm-30) REVERT: d 115 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7556 (mp0) REVERT: d 211 ASP cc_start: 0.8248 (t0) cc_final: 0.7848 (t0) REVERT: d 297 ASN cc_start: 0.8505 (OUTLIER) cc_final: 0.8093 (m-40) REVERT: d 338 GLU cc_start: 0.8147 (tm-30) cc_final: 0.7739 (tm-30) REVERT: d 435 GLU cc_start: 0.6854 (pm20) cc_final: 0.6514 (pm20) REVERT: d 469 SER cc_start: 0.9027 (OUTLIER) cc_final: 0.8704 (p) REVERT: e 52 ARG cc_start: 0.8162 (OUTLIER) cc_final: 0.6034 (ttp-170) REVERT: e 63 GLU cc_start: 0.8108 (pm20) cc_final: 0.7843 (mt-10) REVERT: f 68 MET cc_start: 0.5964 (tpp) cc_final: 0.5542 (tmm) REVERT: f 264 ASN cc_start: 0.8312 (t0) cc_final: 0.7410 (p0) REVERT: f 314 VAL cc_start: 0.8563 (t) cc_final: 0.8293 (m) REVERT: f 378 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7813 (mt-10) REVERT: g 71 LEU cc_start: 0.7773 (mt) cc_final: 0.7531 (mt) REVERT: h 86 ASN cc_start: 0.8337 (t0) cc_final: 0.8135 (t0) REVERT: h 314 VAL cc_start: 0.8296 (t) cc_final: 0.7918 (m) REVERT: h 374 LYS cc_start: 0.8623 (mtpt) cc_final: 0.8383 (tttm) REVERT: h 421 ARG cc_start: 0.8433 (ttp-110) cc_final: 0.8206 (ttp-110) REVERT: i 96 LYS cc_start: 0.8027 (OUTLIER) cc_final: 0.7619 (tmmt) REVERT: i 120 ARG cc_start: 0.6782 (ttt-90) cc_final: 0.6189 (ttp80) REVERT: j 269 HIS cc_start: 0.6361 (OUTLIER) cc_final: 0.5680 (p90) REVERT: j 270 GLU cc_start: 0.7911 (mp0) cc_final: 0.7709 (mp0) REVERT: l 68 MET cc_start: 0.6779 (ttm) cc_final: 0.6468 (tmm) REVERT: l 80 MET cc_start: 0.7956 (tpp) cc_final: 0.7371 (tpp) REVERT: l 82 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8132 (mm-30) REVERT: l 90 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.7946 (mm-40) REVERT: l 264 ASN cc_start: 0.8280 (t0) cc_final: 0.7276 (p0) REVERT: l 430 TYR cc_start: 0.8428 (m-80) cc_final: 0.8189 (m-80) REVERT: n 82 GLU cc_start: 0.8490 (mm-30) cc_final: 0.8134 (mm-30) REVERT: n 205 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7480 (tp30) REVERT: n 264 ASN cc_start: 0.7986 (t0) cc_final: 0.7288 (p0) REVERT: n 349 MET cc_start: 0.8374 (tpt) cc_final: 0.8144 (tpp) REVERT: n 421 ARG cc_start: 0.8216 (ttp80) cc_final: 0.7730 (ptt-90) REVERT: o 68 GLU cc_start: 0.8354 (mm-30) cc_final: 0.8105 (tp30) REVERT: p 82 GLU cc_start: 0.8340 (mm-30) cc_final: 0.7856 (mm-30) REVERT: p 110 GLU cc_start: 0.7985 (mm-30) cc_final: 0.7784 (mm-30) REVERT: p 115 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7325 (mp0) REVERT: q 96 LYS cc_start: 0.7787 (mmtm) cc_final: 0.7441 (tmmt) REVERT: r 68 MET cc_start: 0.6456 (mtp) cc_final: 0.6207 (tmm) REVERT: r 80 MET cc_start: 0.7636 (tpt) cc_final: 0.7425 (tpt) REVERT: r 82 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7617 (mm-30) REVERT: r 318 MET cc_start: 0.6389 (mmm) cc_final: 0.6136 (mmm) REVERT: t 92 MET cc_start: 0.8311 (tpp) cc_final: 0.7967 (ttt) REVERT: t 202 SER cc_start: 0.8333 (p) cc_final: 0.7901 (t) REVERT: t 314 VAL cc_start: 0.8392 (t) cc_final: 0.8116 (m) REVERT: t 421 ARG cc_start: 0.8186 (ttp-110) cc_final: 0.7922 (ttp-110) REVERT: u 92 GLU cc_start: 0.8548 (mt-10) cc_final: 0.7919 (tp30) REVERT: u 120 ARG cc_start: 0.7001 (ttt90) cc_final: 0.6644 (ttp80) REVERT: v 68 MET cc_start: 0.6197 (ttm) cc_final: 0.5779 (tmm) REVERT: v 80 MET cc_start: 0.7370 (tpp) cc_final: 0.7136 (tpp) REVERT: v 253 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7286 (mm-30) REVERT: v 366 LYS cc_start: 0.8684 (tptp) cc_final: 0.8468 (tptm) REVERT: w 29 GLU cc_start: 0.7716 (tm-30) cc_final: 0.7492 (tm-30) REVERT: x 177 TYR cc_start: 0.7510 (m-80) cc_final: 0.7302 (m-80) REVERT: x 414 LYS cc_start: 0.4515 (pttp) cc_final: 0.3589 (mmtt) REVERT: z 112 ASN cc_start: 0.8561 (OUTLIER) cc_final: 0.8324 (m110) REVERT: z 264 ASN cc_start: 0.7725 (t0) cc_final: 0.7361 (p0) REVERT: z 298 ILE cc_start: 0.8607 (mp) cc_final: 0.8397 (mm) REVERT: z 333 ASP cc_start: 0.8844 (m-30) cc_final: 0.8446 (t0) REVERT: z 378 GLU cc_start: 0.8266 (OUTLIER) cc_final: 0.7886 (tt0) REVERT: z 380 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7926 (tt0) REVERT: z 393 MET cc_start: 0.8356 (mmm) cc_final: 0.8009 (mmm) REVERT: 1 11 GLU cc_start: 0.8032 (mt-10) cc_final: 0.7593 (tt0) REVERT: 1 63 GLU cc_start: 0.8264 (pm20) cc_final: 0.7809 (mt-10) REVERT: 1 66 MET cc_start: 0.7778 (ttm) cc_final: 0.7476 (ttt) REVERT: 1 68 GLU cc_start: 0.8359 (mm-30) cc_final: 0.8052 (tp30) REVERT: 2 121 LYS cc_start: 0.8925 (ttpt) cc_final: 0.8720 (ttpt) REVERT: 2 205 GLU cc_start: 0.7896 (mm-30) cc_final: 0.7558 (tp30) REVERT: 4 115 GLU cc_start: 0.7751 (mp0) cc_final: 0.7406 (mp0) REVERT: 4 177 TYR cc_start: 0.7489 (m-80) cc_final: 0.7141 (m-80) REVERT: 4 232 ASP cc_start: 0.8367 (OUTLIER) cc_final: 0.8124 (t70) REVERT: 4 234 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.7978 (ttm110) REVERT: 4 250 ASP cc_start: 0.7759 (t70) cc_final: 0.7549 (t70) REVERT: 4 335 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8276 (mppt) REVERT: 5 29 GLU cc_start: 0.7082 (tt0) cc_final: 0.6808 (tt0) REVERT: 5 63 GLU cc_start: 0.8141 (pm20) cc_final: 0.7748 (mt-10) REVERT: 6 92 MET cc_start: 0.8354 (tpp) cc_final: 0.8002 (ttm) REVERT: 6 117 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8707 (tt) REVERT: 6 221 TYR cc_start: 0.8357 (m-80) cc_final: 0.7943 (m-80) REVERT: 6 380 GLU cc_start: 0.8124 (OUTLIER) cc_final: 0.7860 (tt0) REVERT: 6 421 ARG cc_start: 0.8259 (ttp-110) cc_final: 0.7986 (ttp-110) REVERT: 8 82 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7846 (mm-30) REVERT: 8 247 VAL cc_start: 0.8950 (t) cc_final: 0.8473 (m) REVERT: 8 250 ASP cc_start: 0.7478 (t0) cc_final: 0.7159 (t0) REVERT: 8 314 VAL cc_start: 0.8372 (t) cc_final: 0.8077 (m) REVERT: 8 349 MET cc_start: 0.8432 (tpp) cc_final: 0.8197 (tpt) REVERT: 8 447 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.9030 (mm) outliers start: 584 outliers final: 503 residues processed: 3383 average time/residue: 1.1197 time to fit residues: 6622.6532 Evaluate side-chains 3505 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 530 poor density : 2975 time to evaluate : 10.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 137 SER Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 229 GLU Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 374 LYS Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 129 GLU Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 217 GLU Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 175 LEU Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 419 LEU Chi-restraints excluded: chain F residue 456 ASP Chi-restraints excluded: chain H residue 215 THR Chi-restraints excluded: chain H residue 229 GLU Chi-restraints excluded: chain H residue 372 ASN Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain J residue 169 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain J residue 455 MET Chi-restraints excluded: chain L residue 137 SER Chi-restraints excluded: chain L residue 169 THR Chi-restraints excluded: chain L residue 215 THR Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 LEU Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 58 ASP Chi-restraints excluded: chain M residue 60 ASN Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 83 ILE Chi-restraints excluded: chain N residue 112 ASN Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 213 LYS Chi-restraints excluded: chain N residue 223 LYS Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 374 LYS Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 6 SER Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 35 LEU Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 87 SER Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 175 LEU Chi-restraints excluded: chain P residue 202 SER Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain P residue 217 GLU Chi-restraints excluded: chain P residue 269 HIS Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 417 GLN Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 456 ASP Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 56 THR Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 77 VAL Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 124 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 407 ARG Chi-restraints excluded: chain R residue 419 LEU Chi-restraints excluded: chain R residue 454 VAL Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 56 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 73 ILE Chi-restraints excluded: chain S residue 74 THR Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain T residue 101 LEU Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain T residue 485 LEU Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 29 GLU Chi-restraints excluded: chain U residue 39 ASP Chi-restraints excluded: chain U residue 56 THR Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 73 ILE Chi-restraints excluded: chain U residue 74 THR Chi-restraints excluded: chain V residue 83 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 302 GLN Chi-restraints excluded: chain V residue 364 ILE Chi-restraints excluded: chain V residue 372 ASN Chi-restraints excluded: chain V residue 380 GLU Chi-restraints excluded: chain V residue 440 ASP Chi-restraints excluded: chain V residue 451 ARG Chi-restraints excluded: chain V residue 454 VAL Chi-restraints excluded: chain V residue 456 ASP Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 74 THR Chi-restraints excluded: chain W residue 97 SER Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 166 THR Chi-restraints excluded: chain X residue 169 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 329 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain X residue 440 ASP Chi-restraints excluded: chain Y residue 7 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 109 GLN Chi-restraints excluded: chain Z residue 83 ILE Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 124 LEU Chi-restraints excluded: chain Z residue 139 LEU Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 217 GLU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 329 VAL Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 50 GLU Chi-restraints excluded: chain a residue 56 THR Chi-restraints excluded: chain a residue 65 VAL Chi-restraints excluded: chain a residue 73 ILE Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 92 MET Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 269 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 307 VAL Chi-restraints excluded: chain b residue 308 GLU Chi-restraints excluded: chain b residue 312 VAL Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 417 GLN Chi-restraints excluded: chain b residue 431 VAL Chi-restraints excluded: chain b residue 443 SER Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 LEU Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 89 LEU Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 86 ASN Chi-restraints excluded: chain d residue 112 ASN Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 206 LEU Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 331 ILE Chi-restraints excluded: chain d residue 373 THR Chi-restraints excluded: chain d residue 419 LEU Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 56 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 124 LEU Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 308 GLU Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 355 ASN Chi-restraints excluded: chain f residue 373 THR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 410 ILE Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 6 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 124 LEU Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 166 THR Chi-restraints excluded: chain h residue 217 GLU Chi-restraints excluded: chain h residue 269 HIS Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 287 ASP Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 323 SER Chi-restraints excluded: chain h residue 332 THR Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 454 VAL Chi-restraints excluded: chain h residue 456 ASP Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 10 LYS Chi-restraints excluded: chain i residue 13 ILE Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 56 THR Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain i residue 96 LYS Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain i residue 98 LEU Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 269 HIS Chi-restraints excluded: chain j residue 273 LEU Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 298 ILE Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 323 SER Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain j residue 441 VAL Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 13 ILE Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 56 THR Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 90 GLN Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 308 GLU Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 392 MET Chi-restraints excluded: chain l residue 410 ILE Chi-restraints excluded: chain l residue 428 LYS Chi-restraints excluded: chain l residue 429 GLN Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 56 THR Chi-restraints excluded: chain m residue 61 ASN Chi-restraints excluded: chain m residue 65 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain n residue 83 ILE Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 307 VAL Chi-restraints excluded: chain n residue 308 GLU Chi-restraints excluded: chain n residue 312 VAL Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 56 THR Chi-restraints excluded: chain o residue 58 ASP Chi-restraints excluded: chain o residue 92 GLU Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 124 LEU Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 447 LEU Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 11 GLU Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain q residue 77 VAL Chi-restraints excluded: chain q residue 89 LEU Chi-restraints excluded: chain r residue 112 ASN Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 206 LEU Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 269 HIS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 419 LEU Chi-restraints excluded: chain r residue 456 ASP Chi-restraints excluded: chain s residue 6 SER Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 74 THR Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 124 LEU Chi-restraints excluded: chain t residue 127 ASP Chi-restraints excluded: chain t residue 215 THR Chi-restraints excluded: chain t residue 252 ILE Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 331 ILE Chi-restraints excluded: chain t residue 456 ASP Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 6 SER Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 14 ASN Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 74 THR Chi-restraints excluded: chain u residue 97 SER Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 112 ASN Chi-restraints excluded: chain v residue 154 GLU Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 410 ILE Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 3 LYS Chi-restraints excluded: chain w residue 13 ILE Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 92 MET Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 127 ASP Chi-restraints excluded: chain x residue 175 LEU Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 323 SER Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain y residue 77 VAL Chi-restraints excluded: chain z residue 83 ILE Chi-restraints excluded: chain z residue 86 ASN Chi-restraints excluded: chain z residue 92 MET Chi-restraints excluded: chain z residue 112 ASN Chi-restraints excluded: chain z residue 114 VAL Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 308 GLU Chi-restraints excluded: chain z residue 312 VAL Chi-restraints excluded: chain z residue 314 VAL Chi-restraints excluded: chain z residue 329 VAL Chi-restraints excluded: chain z residue 378 GLU Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 1 residue 73 ILE Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 124 LEU Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 2 residue 178 MET Chi-restraints excluded: chain 2 residue 202 SER Chi-restraints excluded: chain 2 residue 206 LEU Chi-restraints excluded: chain 2 residue 230 SER Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 308 GLU Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 389 LEU Chi-restraints excluded: chain 2 residue 398 LEU Chi-restraints excluded: chain 2 residue 401 TYR Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 423 LEU Chi-restraints excluded: chain 2 residue 431 VAL Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 54 THR Chi-restraints excluded: chain 3 residue 93 LEU Chi-restraints excluded: chain 3 residue 97 SER Chi-restraints excluded: chain 3 residue 117 ILE Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 137 SER Chi-restraints excluded: chain 4 residue 176 GLN Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 234 ARG Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 283 THR Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 380 GLU Chi-restraints excluded: chain 4 residue 398 LEU Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 28 VAL Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 56 THR Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 202 SER Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 308 GLU Chi-restraints excluded: chain 6 residue 364 ILE Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 6 residue 454 VAL Chi-restraints excluded: chain 7 residue 56 THR Chi-restraints excluded: chain 7 residue 91 VAL Chi-restraints excluded: chain 7 residue 98 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 86 ASN Chi-restraints excluded: chain 8 residue 104 ASP Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 329 VAL Chi-restraints excluded: chain 8 residue 355 ASN Chi-restraints excluded: chain 8 residue 365 GLN Chi-restraints excluded: chain 8 residue 447 LEU Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 973 optimal weight: 9.9990 chunk 1567 optimal weight: 0.6980 chunk 956 optimal weight: 20.0000 chunk 743 optimal weight: 9.9990 chunk 1089 optimal weight: 10.0000 chunk 1643 optimal weight: 9.9990 chunk 1512 optimal weight: 9.9990 chunk 1308 optimal weight: 5.9990 chunk 135 optimal weight: 0.9990 chunk 1011 optimal weight: 40.0000 chunk 802 optimal weight: 30.0000 overall best weight: 5.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 409 GLN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN F 136 GLN ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 136 GLN J 136 GLN ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 ASN ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 365 GLN ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 302 GLN ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 254 ASN ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN c 86 ASN d 254 ASN d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS ** i 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 254 ASN ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 254 ASN o 61 ASN p 254 ASN r 313 HIS ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 112 ASN v 208 ASN v 429 GLN x 176 GLN ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 112 ASN ** z 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 79 GLN 2 355 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 313 HIS ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS ** 6 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 254 ASN ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.8436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 135930 Z= 0.219 Angle : 0.602 14.891 184020 Z= 0.308 Chirality : 0.043 0.199 19950 Planarity : 0.005 0.077 24180 Dihedral : 5.196 89.720 18030 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 10.72 Ramachandran Plot: Outliers : 0.14 % Allowed : 2.48 % Favored : 97.38 % Rotamer: Outliers : 3.66 % Allowed : 17.00 % Favored : 79.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.06), residues: 16590 helix: 1.23 (0.06), residues: 6720 sheet: 0.38 (0.14), residues: 1440 loop : -0.20 (0.07), residues: 8430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP b 96 HIS 0.007 0.001 HIS V 85 PHE 0.026 0.001 PHE X 243 TYR 0.025 0.001 TYR 6 177 ARG 0.010 0.001 ARG f 421 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33180 Ramachandran restraints generated. 16590 Oldfield, 0 Emsley, 16590 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3623 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 521 poor density : 3102 time to evaluate : 10.955 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 220 LYS cc_start: 0.8587 (mtpp) cc_final: 0.8238 (mtpp) REVERT: B 385 LEU cc_start: 0.7890 (mt) cc_final: 0.7581 (mt) REVERT: C 47 THR cc_start: 0.8091 (m) cc_final: 0.7828 (p) REVERT: D 177 TYR cc_start: 0.8670 (m-80) cc_final: 0.7650 (m-80) REVERT: F 374 LYS cc_start: 0.8509 (mtpt) cc_final: 0.8288 (tttt) REVERT: F 377 LYS cc_start: 0.8414 (mmmm) cc_final: 0.7602 (mmmt) REVERT: H 178 MET cc_start: 0.8045 (mmm) cc_final: 0.7736 (mmm) REVERT: H 229 GLU cc_start: 0.8884 (OUTLIER) cc_final: 0.8547 (mp0) REVERT: H 408 GLU cc_start: 0.7404 (mm-30) cc_final: 0.7062 (mm-30) REVERT: J 221 TYR cc_start: 0.8894 (m-80) cc_final: 0.8585 (m-80) REVERT: J 375 GLU cc_start: 0.8469 (pm20) cc_final: 0.8260 (pm20) REVERT: L 385 LEU cc_start: 0.7448 (mt) cc_final: 0.7145 (mt) REVERT: M 10 LYS cc_start: 0.8756 (ttmm) cc_final: 0.8506 (tttm) REVERT: N 220 LYS cc_start: 0.8665 (mtpp) cc_final: 0.8400 (mttt) REVERT: N 349 MET cc_start: 0.8242 (tpt) cc_final: 0.7994 (tpp) REVERT: N 433 ASP cc_start: 0.8213 (p0) cc_final: 0.7818 (p0) REVERT: N 456 ASP cc_start: 0.7728 (OUTLIER) cc_final: 0.7401 (m-30) REVERT: O 55 VAL cc_start: 0.8868 (t) cc_final: 0.8525 (p) REVERT: O 70 GLU cc_start: 0.7915 (pm20) cc_final: 0.7504 (pm20) REVERT: P 115 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7380 (mp0) REVERT: P 401 TYR cc_start: 0.8848 (OUTLIER) cc_final: 0.8491 (m-10) REVERT: P 405 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8897 (mm) REVERT: Q 70 GLU cc_start: 0.7972 (pm20) cc_final: 0.7586 (pm20) REVERT: Q 72 LYS cc_start: 0.8302 (mtmm) cc_final: 0.7675 (tttp) REVERT: R 82 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7552 (mm-30) REVERT: R 100 LYS cc_start: 0.8842 (tptt) cc_final: 0.8517 (tptt) REVERT: R 297 ASN cc_start: 0.8344 (OUTLIER) cc_final: 0.8128 (m-40) REVERT: R 378 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7926 (mt-10) REVERT: R 407 ARG cc_start: 0.8548 (OUTLIER) cc_final: 0.8183 (mtm110) REVERT: R 453 GLU cc_start: 0.8115 (mt-10) cc_final: 0.7824 (tt0) REVERT: S 70 GLU cc_start: 0.7989 (pm20) cc_final: 0.7545 (pm20) REVERT: S 98 LEU cc_start: 0.6863 (OUTLIER) cc_final: 0.6130 (tt) REVERT: T 81 ASP cc_start: 0.7556 (t0) cc_final: 0.7088 (t0) REVERT: T 82 GLU cc_start: 0.8452 (mm-30) cc_final: 0.8015 (mp0) REVERT: T 100 LYS cc_start: 0.8804 (tttm) cc_final: 0.8382 (ttpp) REVERT: T 111 ASN cc_start: 0.8472 (m-40) cc_final: 0.8060 (m-40) REVERT: T 269 HIS cc_start: 0.5813 (p90) cc_final: 0.5363 (p90) REVERT: T 453 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7778 (tt0) REVERT: U 29 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.7089 (tm-30) REVERT: V 80 MET cc_start: 0.6274 (tpp) cc_final: 0.5865 (tpp) REVERT: V 92 MET cc_start: 0.8531 (tpp) cc_final: 0.8292 (tpp) REVERT: V 451 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7976 (ttp-170) REVERT: W 70 GLU cc_start: 0.7502 (pm20) cc_final: 0.7238 (pm20) REVERT: W 96 LYS cc_start: 0.7702 (mptt) cc_final: 0.7261 (mtmt) REVERT: X 80 MET cc_start: 0.6260 (tpp) cc_final: 0.5899 (tpp) REVERT: X 220 LYS cc_start: 0.8602 (mtpp) cc_final: 0.8396 (mtpt) REVERT: X 328 GLU cc_start: 0.8383 (OUTLIER) cc_final: 0.8063 (mp0) REVERT: X 453 GLU cc_start: 0.8143 (mt-10) cc_final: 0.7914 (tt0) REVERT: Y 29 GLU cc_start: 0.7523 (tm-30) cc_final: 0.7244 (tm-30) REVERT: Y 58 ASP cc_start: 0.7926 (p0) cc_final: 0.7568 (p0) REVERT: Z 68 MET cc_start: 0.6652 (ttm) cc_final: 0.6386 (tmm) REVERT: Z 82 GLU cc_start: 0.8418 (mm-30) cc_final: 0.8079 (mm-30) REVERT: Z 154 GLU cc_start: 0.8246 (pm20) cc_final: 0.8010 (pm20) REVERT: Z 196 GLU cc_start: 0.8052 (pm20) cc_final: 0.7617 (pm20) REVERT: Z 204 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7339 (mp0) REVERT: Z 220 LYS cc_start: 0.8738 (mtpp) cc_final: 0.8481 (mtpp) REVERT: Z 264 ASN cc_start: 0.8003 (t0) cc_final: 0.7433 (p0) REVERT: a 72 LYS cc_start: 0.8145 (tttp) cc_final: 0.7921 (ttmm) REVERT: b 82 GLU cc_start: 0.8444 (mm-30) cc_final: 0.7939 (mm-30) REVERT: b 92 MET cc_start: 0.7905 (OUTLIER) cc_final: 0.7641 (ttt) REVERT: b 115 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.7189 (mp0) REVERT: b 127 ASP cc_start: 0.8041 (t70) cc_final: 0.7762 (t0) REVERT: b 205 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7671 (tp30) REVERT: b 264 ASN cc_start: 0.7983 (t0) cc_final: 0.7294 (p0) REVERT: c 6 SER cc_start: 0.7209 (t) cc_final: 0.6992 (m) REVERT: c 35 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8413 (tp) REVERT: c 58 ASP cc_start: 0.7766 (p0) cc_final: 0.7489 (p0) REVERT: c 63 GLU cc_start: 0.8011 (pm20) cc_final: 0.7293 (mt-10) REVERT: c 68 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7878 (tp30) REVERT: c 88 GLU cc_start: 0.7093 (mt-10) cc_final: 0.6867 (mm-30) REVERT: d 80 MET cc_start: 0.7918 (tpt) cc_final: 0.7676 (tpp) REVERT: d 82 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7790 (mm-30) REVERT: d 107 ASP cc_start: 0.7766 (t0) cc_final: 0.7428 (t0) REVERT: d 110 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7754 (mm-30) REVERT: d 115 GLU cc_start: 0.8101 (mm-30) cc_final: 0.7539 (mp0) REVERT: d 211 ASP cc_start: 0.8239 (t0) cc_final: 0.7860 (t0) REVERT: d 297 ASN cc_start: 0.8446 (OUTLIER) cc_final: 0.8016 (m-40) REVERT: d 338 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7695 (mm-30) REVERT: d 469 SER cc_start: 0.9000 (OUTLIER) cc_final: 0.8693 (p) REVERT: e 52 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.6111 (ttp-170) REVERT: f 68 MET cc_start: 0.5949 (tpp) cc_final: 0.5531 (tmm) REVERT: f 264 ASN cc_start: 0.8272 (t0) cc_final: 0.7378 (p0) REVERT: f 314 VAL cc_start: 0.8555 (t) cc_final: 0.8295 (m) REVERT: f 378 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7790 (mt-10) REVERT: h 314 VAL cc_start: 0.8283 (t) cc_final: 0.7913 (m) REVERT: h 374 LYS cc_start: 0.8593 (mtpt) cc_final: 0.8352 (tttm) REVERT: h 421 ARG cc_start: 0.8423 (ttp-110) cc_final: 0.8209 (ttp-110) REVERT: h 428 LYS cc_start: 0.9032 (tppt) cc_final: 0.8752 (tptp) REVERT: i 10 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.8416 (tttt) REVERT: i 96 LYS cc_start: 0.8039 (OUTLIER) cc_final: 0.7639 (tmmt) REVERT: i 120 ARG cc_start: 0.6782 (ttt-90) cc_final: 0.6192 (ttp80) REVERT: k 25 GLN cc_start: 0.7577 (mm-40) cc_final: 0.7342 (tm-30) REVERT: l 68 MET cc_start: 0.6787 (ttm) cc_final: 0.6479 (tmm) REVERT: l 80 MET cc_start: 0.7958 (tpp) cc_final: 0.7399 (tpp) REVERT: l 82 GLU cc_start: 0.8449 (mm-30) cc_final: 0.8089 (mm-30) REVERT: l 90 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.7915 (mm-40) REVERT: l 264 ASN cc_start: 0.8190 (t0) cc_final: 0.7330 (p0) REVERT: l 430 TYR cc_start: 0.8405 (m-80) cc_final: 0.8158 (m-80) REVERT: n 82 GLU cc_start: 0.8496 (mm-30) cc_final: 0.8122 (mm-30) REVERT: n 205 GLU cc_start: 0.7861 (mm-30) cc_final: 0.7492 (tp30) REVERT: n 264 ASN cc_start: 0.7885 (t0) cc_final: 0.7303 (p0) REVERT: n 349 MET cc_start: 0.8360 (tpt) cc_final: 0.8133 (tpp) REVERT: n 421 ARG cc_start: 0.8090 (ttp80) cc_final: 0.7725 (ptt-90) REVERT: o 68 GLU cc_start: 0.8346 (mm-30) cc_final: 0.8095 (tp30) REVERT: p 82 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7863 (mm-30) REVERT: p 115 GLU cc_start: 0.8157 (mm-30) cc_final: 0.7316 (mp0) REVERT: p 264 ASN cc_start: 0.7798 (t0) cc_final: 0.7261 (p0) REVERT: q 29 GLU cc_start: 0.7077 (tt0) cc_final: 0.6831 (tt0) REVERT: q 96 LYS cc_start: 0.7881 (mmtm) cc_final: 0.7490 (tmmt) REVERT: r 68 MET cc_start: 0.6462 (mtp) cc_final: 0.6214 (tmm) REVERT: r 82 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7641 (mm-30) REVERT: r 318 MET cc_start: 0.6378 (mmm) cc_final: 0.6133 (mmm) REVERT: t 92 MET cc_start: 0.8277 (tpp) cc_final: 0.8028 (ttt) REVERT: t 314 VAL cc_start: 0.8384 (t) cc_final: 0.8113 (m) REVERT: t 421 ARG cc_start: 0.8188 (ttp-110) cc_final: 0.7927 (ttp-110) REVERT: u 92 GLU cc_start: 0.8535 (mt-10) cc_final: 0.7940 (tp30) REVERT: u 120 ARG cc_start: 0.7001 (ttt90) cc_final: 0.6620 (ttp80) REVERT: v 68 MET cc_start: 0.6208 (ttm) cc_final: 0.5790 (tmm) REVERT: v 80 MET cc_start: 0.7413 (tpp) cc_final: 0.7162 (tpp) REVERT: v 253 GLU cc_start: 0.7665 (mm-30) cc_final: 0.7260 (mm-30) REVERT: x 177 TYR cc_start: 0.7498 (m-80) cc_final: 0.7291 (m-80) REVERT: x 264 ASN cc_start: 0.8022 (t0) cc_final: 0.7409 (p0) REVERT: x 414 LYS cc_start: 0.4493 (pttp) cc_final: 0.3572 (mmtt) REVERT: z 112 ASN cc_start: 0.8541 (OUTLIER) cc_final: 0.8325 (m110) REVERT: z 264 ASN cc_start: 0.7683 (t0) cc_final: 0.7381 (p0) REVERT: z 333 ASP cc_start: 0.8846 (m-30) cc_final: 0.8410 (t0) REVERT: z 378 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7885 (tt0) REVERT: z 393 MET cc_start: 0.8319 (mmm) cc_final: 0.7955 (mmm) REVERT: 1 11 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7529 (tt0) REVERT: 1 63 GLU cc_start: 0.8249 (pm20) cc_final: 0.7803 (mt-10) REVERT: 1 66 MET cc_start: 0.7768 (ttm) cc_final: 0.7478 (ttt) REVERT: 1 68 GLU cc_start: 0.8354 (mm-30) cc_final: 0.8024 (tp30) REVERT: 2 205 GLU cc_start: 0.7887 (mm-30) cc_final: 0.7544 (tp30) REVERT: 2 421 ARG cc_start: 0.8105 (ttp80) cc_final: 0.7607 (ptt90) REVERT: 3 118 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6893 (mm-30) REVERT: 4 115 GLU cc_start: 0.7708 (mp0) cc_final: 0.7352 (mp0) REVERT: 4 232 ASP cc_start: 0.8305 (OUTLIER) cc_final: 0.8053 (t0) REVERT: 4 234 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.8036 (ttm110) REVERT: 4 250 ASP cc_start: 0.7702 (t70) cc_final: 0.7488 (t70) REVERT: 4 335 LYS cc_start: 0.8890 (OUTLIER) cc_final: 0.8247 (mppt) REVERT: 5 29 GLU cc_start: 0.7040 (tt0) cc_final: 0.6763 (tt0) REVERT: 5 63 GLU cc_start: 0.8158 (pm20) cc_final: 0.7716 (mt-10) REVERT: 5 67 ARG cc_start: 0.8256 (ptp-170) cc_final: 0.7826 (ptp-170) REVERT: 5 96 LYS cc_start: 0.8004 (mmtm) cc_final: 0.7485 (ttpp) REVERT: 6 92 MET cc_start: 0.8325 (tpp) cc_final: 0.8008 (ttm) REVERT: 6 221 TYR cc_start: 0.8356 (m-80) cc_final: 0.7933 (m-80) REVERT: 6 380 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7838 (tt0) REVERT: 6 421 ARG cc_start: 0.8249 (ttp-110) cc_final: 0.7835 (ttp-110) REVERT: 8 82 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7863 (mm-30) REVERT: 8 247 VAL cc_start: 0.8948 (t) cc_final: 0.8478 (m) REVERT: 8 314 VAL cc_start: 0.8378 (t) cc_final: 0.8074 (m) REVERT: 8 349 MET cc_start: 0.8437 (tpp) cc_final: 0.8190 (tpt) REVERT: 8 447 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.9004 (mm) outliers start: 521 outliers final: 447 residues processed: 3388 average time/residue: 1.1021 time to fit residues: 6519.5028 Evaluate side-chains 3491 residues out of total 14250 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 473 poor density : 3018 time to evaluate : 10.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 GLU Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 373 THR Chi-restraints excluded: chain B residue 380 GLU Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 467 SER Chi-restraints excluded: chain D residue 126 GLU Chi-restraints excluded: chain D residue 129 GLU Chi-restraints excluded: chain D residue 137 SER Chi-restraints excluded: chain D residue 215 THR Chi-restraints excluded: chain D residue 217 GLU Chi-restraints excluded: chain D residue 364 ILE Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 456 ASP Chi-restraints excluded: chain D residue 469 SER Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 175 LEU Chi-restraints excluded: chain F residue 229 GLU Chi-restraints excluded: chain F residue 419 LEU Chi-restraints excluded: chain F residue 456 ASP Chi-restraints excluded: chain H residue 215 THR Chi-restraints excluded: chain H residue 229 GLU Chi-restraints excluded: chain H residue 372 ASN Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain J residue 169 THR Chi-restraints excluded: chain J residue 364 ILE Chi-restraints excluded: chain J residue 365 GLN Chi-restraints excluded: chain J residue 387 THR Chi-restraints excluded: chain L residue 137 SER Chi-restraints excluded: chain L residue 169 THR Chi-restraints excluded: chain L residue 369 VAL Chi-restraints excluded: chain L residue 380 GLU Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 LEU Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 56 THR Chi-restraints excluded: chain M residue 58 ASP Chi-restraints excluded: chain M residue 60 ASN Chi-restraints excluded: chain M residue 65 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain N residue 83 ILE Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 115 GLU Chi-restraints excluded: chain N residue 119 VAL Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 175 LEU Chi-restraints excluded: chain N residue 223 LYS Chi-restraints excluded: chain N residue 373 THR Chi-restraints excluded: chain N residue 380 GLU Chi-restraints excluded: chain N residue 387 THR Chi-restraints excluded: chain N residue 398 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 456 ASP Chi-restraints excluded: chain N residue 467 SER Chi-restraints excluded: chain O residue 6 SER Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 58 ASP Chi-restraints excluded: chain O residue 60 ASN Chi-restraints excluded: chain O residue 76 THR Chi-restraints excluded: chain O residue 77 VAL Chi-restraints excluded: chain O residue 89 LEU Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain P residue 83 ILE Chi-restraints excluded: chain P residue 90 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 122 ASP Chi-restraints excluded: chain P residue 126 GLU Chi-restraints excluded: chain P residue 202 SER Chi-restraints excluded: chain P residue 217 GLU Chi-restraints excluded: chain P residue 283 THR Chi-restraints excluded: chain P residue 401 TYR Chi-restraints excluded: chain P residue 405 LEU Chi-restraints excluded: chain P residue 417 GLN Chi-restraints excluded: chain P residue 419 LEU Chi-restraints excluded: chain P residue 456 ASP Chi-restraints excluded: chain Q residue 18 ILE Chi-restraints excluded: chain Q residue 34 THR Chi-restraints excluded: chain Q residue 56 THR Chi-restraints excluded: chain Q residue 57 VAL Chi-restraints excluded: chain Q residue 69 SER Chi-restraints excluded: chain Q residue 89 LEU Chi-restraints excluded: chain R residue 124 LEU Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 283 THR Chi-restraints excluded: chain R residue 297 ASN Chi-restraints excluded: chain R residue 401 TYR Chi-restraints excluded: chain R residue 407 ARG Chi-restraints excluded: chain R residue 456 ASP Chi-restraints excluded: chain S residue 54 THR Chi-restraints excluded: chain S residue 56 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain S residue 73 ILE Chi-restraints excluded: chain S residue 74 THR Chi-restraints excluded: chain S residue 98 LEU Chi-restraints excluded: chain T residue 83 ILE Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 215 THR Chi-restraints excluded: chain T residue 295 CYS Chi-restraints excluded: chain T residue 332 THR Chi-restraints excluded: chain T residue 456 ASP Chi-restraints excluded: chain T residue 485 LEU Chi-restraints excluded: chain U residue 7 VAL Chi-restraints excluded: chain U residue 29 GLU Chi-restraints excluded: chain U residue 56 THR Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 73 ILE Chi-restraints excluded: chain U residue 74 THR Chi-restraints excluded: chain V residue 83 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 166 THR Chi-restraints excluded: chain V residue 169 THR Chi-restraints excluded: chain V residue 269 HIS Chi-restraints excluded: chain V residue 302 GLN Chi-restraints excluded: chain V residue 372 ASN Chi-restraints excluded: chain V residue 380 GLU Chi-restraints excluded: chain V residue 451 ARG Chi-restraints excluded: chain V residue 454 VAL Chi-restraints excluded: chain V residue 456 ASP Chi-restraints excluded: chain W residue 7 VAL Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 65 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 74 THR Chi-restraints excluded: chain W residue 97 SER Chi-restraints excluded: chain X residue 83 ILE Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 124 LEU Chi-restraints excluded: chain X residue 166 THR Chi-restraints excluded: chain X residue 169 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 206 LEU Chi-restraints excluded: chain X residue 328 GLU Chi-restraints excluded: chain X residue 329 VAL Chi-restraints excluded: chain X residue 380 GLU Chi-restraints excluded: chain X residue 387 THR Chi-restraints excluded: chain X residue 429 GLN Chi-restraints excluded: chain Y residue 7 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 VAL Chi-restraints excluded: chain Y residue 56 THR Chi-restraints excluded: chain Y residue 65 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 73 ILE Chi-restraints excluded: chain Y residue 109 GLN Chi-restraints excluded: chain Z residue 83 ILE Chi-restraints excluded: chain Z residue 104 ASP Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 116 ILE Chi-restraints excluded: chain Z residue 174 LEU Chi-restraints excluded: chain Z residue 229 GLU Chi-restraints excluded: chain Z residue 308 GLU Chi-restraints excluded: chain Z residue 312 VAL Chi-restraints excluded: chain Z residue 318 MET Chi-restraints excluded: chain Z residue 329 VAL Chi-restraints excluded: chain Z residue 369 VAL Chi-restraints excluded: chain Z residue 380 GLU Chi-restraints excluded: chain Z residue 387 THR Chi-restraints excluded: chain Z residue 410 ILE Chi-restraints excluded: chain a residue 34 THR Chi-restraints excluded: chain a residue 36 VAL Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain b residue 83 ILE Chi-restraints excluded: chain b residue 92 MET Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 265 VAL Chi-restraints excluded: chain b residue 269 HIS Chi-restraints excluded: chain b residue 283 THR Chi-restraints excluded: chain b residue 307 VAL Chi-restraints excluded: chain b residue 308 GLU Chi-restraints excluded: chain b residue 373 THR Chi-restraints excluded: chain b residue 398 LEU Chi-restraints excluded: chain b residue 417 GLN Chi-restraints excluded: chain b residue 467 SER Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 34 THR Chi-restraints excluded: chain c residue 35 LEU Chi-restraints excluded: chain c residue 76 THR Chi-restraints excluded: chain c residue 77 VAL Chi-restraints excluded: chain c residue 89 LEU Chi-restraints excluded: chain c residue 117 ILE Chi-restraints excluded: chain d residue 87 SER Chi-restraints excluded: chain d residue 119 VAL Chi-restraints excluded: chain d residue 126 GLU Chi-restraints excluded: chain d residue 206 LEU Chi-restraints excluded: chain d residue 283 THR Chi-restraints excluded: chain d residue 297 ASN Chi-restraints excluded: chain d residue 308 GLU Chi-restraints excluded: chain d residue 331 ILE Chi-restraints excluded: chain d residue 373 THR Chi-restraints excluded: chain d residue 419 LEU Chi-restraints excluded: chain d residue 447 LEU Chi-restraints excluded: chain d residue 454 VAL Chi-restraints excluded: chain d residue 469 SER Chi-restraints excluded: chain e residue 18 ILE Chi-restraints excluded: chain e residue 28 VAL Chi-restraints excluded: chain e residue 33 LYS Chi-restraints excluded: chain e residue 52 ARG Chi-restraints excluded: chain e residue 56 THR Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 89 LEU Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain f residue 101 LEU Chi-restraints excluded: chain f residue 124 LEU Chi-restraints excluded: chain f residue 265 VAL Chi-restraints excluded: chain f residue 295 CYS Chi-restraints excluded: chain f residue 308 GLU Chi-restraints excluded: chain f residue 332 THR Chi-restraints excluded: chain f residue 373 THR Chi-restraints excluded: chain f residue 404 VAL Chi-restraints excluded: chain f residue 410 ILE Chi-restraints excluded: chain f residue 454 VAL Chi-restraints excluded: chain g residue 6 SER Chi-restraints excluded: chain g residue 14 ASN Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 73 ILE Chi-restraints excluded: chain g residue 74 THR Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain h residue 83 ILE Chi-restraints excluded: chain h residue 103 VAL Chi-restraints excluded: chain h residue 124 LEU Chi-restraints excluded: chain h residue 141 LYS Chi-restraints excluded: chain h residue 166 THR Chi-restraints excluded: chain h residue 217 GLU Chi-restraints excluded: chain h residue 269 HIS Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 295 CYS Chi-restraints excluded: chain h residue 323 SER Chi-restraints excluded: chain h residue 364 ILE Chi-restraints excluded: chain h residue 410 ILE Chi-restraints excluded: chain h residue 456 ASP Chi-restraints excluded: chain i residue 6 SER Chi-restraints excluded: chain i residue 7 VAL Chi-restraints excluded: chain i residue 10 LYS Chi-restraints excluded: chain i residue 13 ILE Chi-restraints excluded: chain i residue 36 VAL Chi-restraints excluded: chain i residue 56 THR Chi-restraints excluded: chain i residue 65 VAL Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 73 ILE Chi-restraints excluded: chain i residue 74 THR Chi-restraints excluded: chain i residue 96 LYS Chi-restraints excluded: chain i residue 97 SER Chi-restraints excluded: chain j residue 83 ILE Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 106 THR Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 169 THR Chi-restraints excluded: chain j residue 178 MET Chi-restraints excluded: chain j residue 295 CYS Chi-restraints excluded: chain j residue 298 ILE Chi-restraints excluded: chain j residue 312 VAL Chi-restraints excluded: chain j residue 323 SER Chi-restraints excluded: chain j residue 429 GLN Chi-restraints excluded: chain j residue 441 VAL Chi-restraints excluded: chain k residue 7 VAL Chi-restraints excluded: chain k residue 49 LEU Chi-restraints excluded: chain k residue 56 THR Chi-restraints excluded: chain k residue 91 VAL Chi-restraints excluded: chain l residue 83 ILE Chi-restraints excluded: chain l residue 90 GLN Chi-restraints excluded: chain l residue 92 MET Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 103 VAL Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 124 LEU Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 307 VAL Chi-restraints excluded: chain l residue 308 GLU Chi-restraints excluded: chain l residue 312 VAL Chi-restraints excluded: chain l residue 329 VAL Chi-restraints excluded: chain l residue 380 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 410 ILE Chi-restraints excluded: chain m residue 36 VAL Chi-restraints excluded: chain m residue 49 LEU Chi-restraints excluded: chain m residue 61 ASN Chi-restraints excluded: chain m residue 65 VAL Chi-restraints excluded: chain m residue 73 ILE Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain n residue 86 ASN Chi-restraints excluded: chain n residue 104 ASP Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 124 LEU Chi-restraints excluded: chain n residue 265 VAL Chi-restraints excluded: chain n residue 269 HIS Chi-restraints excluded: chain n residue 283 THR Chi-restraints excluded: chain n residue 297 ASN Chi-restraints excluded: chain n residue 307 VAL Chi-restraints excluded: chain n residue 308 GLU Chi-restraints excluded: chain n residue 312 VAL Chi-restraints excluded: chain n residue 373 THR Chi-restraints excluded: chain n residue 410 ILE Chi-restraints excluded: chain n residue 443 SER Chi-restraints excluded: chain o residue 34 THR Chi-restraints excluded: chain o residue 56 THR Chi-restraints excluded: chain o residue 58 ASP Chi-restraints excluded: chain o residue 92 GLU Chi-restraints excluded: chain p residue 119 VAL Chi-restraints excluded: chain p residue 124 LEU Chi-restraints excluded: chain p residue 126 GLU Chi-restraints excluded: chain p residue 175 LEU Chi-restraints excluded: chain p residue 206 LEU Chi-restraints excluded: chain p residue 212 LEU Chi-restraints excluded: chain p residue 259 PHE Chi-restraints excluded: chain p residue 265 VAL Chi-restraints excluded: chain p residue 308 GLU Chi-restraints excluded: chain p residue 348 THR Chi-restraints excluded: chain p residue 373 THR Chi-restraints excluded: chain p residue 380 GLU Chi-restraints excluded: chain p residue 410 ILE Chi-restraints excluded: chain p residue 447 LEU Chi-restraints excluded: chain p residue 467 SER Chi-restraints excluded: chain q residue 11 GLU Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 34 THR Chi-restraints excluded: chain q residue 76 THR Chi-restraints excluded: chain q residue 77 VAL Chi-restraints excluded: chain q residue 89 LEU Chi-restraints excluded: chain r residue 112 ASN Chi-restraints excluded: chain r residue 126 GLU Chi-restraints excluded: chain r residue 220 LYS Chi-restraints excluded: chain r residue 269 HIS Chi-restraints excluded: chain r residue 283 THR Chi-restraints excluded: chain r residue 419 LEU Chi-restraints excluded: chain r residue 456 ASP Chi-restraints excluded: chain s residue 6 SER Chi-restraints excluded: chain s residue 34 THR Chi-restraints excluded: chain s residue 56 THR Chi-restraints excluded: chain s residue 57 VAL Chi-restraints excluded: chain s residue 77 VAL Chi-restraints excluded: chain s residue 123 LEU Chi-restraints excluded: chain t residue 83 ILE Chi-restraints excluded: chain t residue 87 SER Chi-restraints excluded: chain t residue 124 LEU Chi-restraints excluded: chain t residue 127 ASP Chi-restraints excluded: chain t residue 215 THR Chi-restraints excluded: chain t residue 283 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 295 CYS Chi-restraints excluded: chain t residue 323 SER Chi-restraints excluded: chain t residue 456 ASP Chi-restraints excluded: chain t residue 458 GLU Chi-restraints excluded: chain u residue 6 SER Chi-restraints excluded: chain u residue 7 VAL Chi-restraints excluded: chain u residue 16 LYS Chi-restraints excluded: chain u residue 25 GLN Chi-restraints excluded: chain u residue 56 THR Chi-restraints excluded: chain u residue 65 VAL Chi-restraints excluded: chain u residue 74 THR Chi-restraints excluded: chain v residue 83 ILE Chi-restraints excluded: chain v residue 103 VAL Chi-restraints excluded: chain v residue 104 ASP Chi-restraints excluded: chain v residue 295 CYS Chi-restraints excluded: chain v residue 307 VAL Chi-restraints excluded: chain v residue 410 ILE Chi-restraints excluded: chain v residue 456 ASP Chi-restraints excluded: chain w residue 7 VAL Chi-restraints excluded: chain w residue 13 ILE Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 74 THR Chi-restraints excluded: chain w residue 91 VAL Chi-restraints excluded: chain w residue 97 SER Chi-restraints excluded: chain x residue 92 MET Chi-restraints excluded: chain x residue 101 LEU Chi-restraints excluded: chain x residue 103 VAL Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 127 ASP Chi-restraints excluded: chain x residue 175 LEU Chi-restraints excluded: chain x residue 312 VAL Chi-restraints excluded: chain x residue 323 SER Chi-restraints excluded: chain x residue 384 LYS Chi-restraints excluded: chain x residue 387 THR Chi-restraints excluded: chain x residue 429 GLN Chi-restraints excluded: chain y residue 7 VAL Chi-restraints excluded: chain y residue 34 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 49 LEU Chi-restraints excluded: chain y residue 56 THR Chi-restraints excluded: chain y residue 77 VAL Chi-restraints excluded: chain z residue 86 ASN Chi-restraints excluded: chain z residue 92 MET Chi-restraints excluded: chain z residue 112 ASN Chi-restraints excluded: chain z residue 114 VAL Chi-restraints excluded: chain z residue 265 VAL Chi-restraints excluded: chain z residue 269 HIS Chi-restraints excluded: chain z residue 308 GLU Chi-restraints excluded: chain z residue 314 VAL Chi-restraints excluded: chain z residue 329 VAL Chi-restraints excluded: chain z residue 378 GLU Chi-restraints excluded: chain z residue 380 GLU Chi-restraints excluded: chain z residue 387 THR Chi-restraints excluded: chain 1 residue 56 THR Chi-restraints excluded: chain 1 residue 73 ILE Chi-restraints excluded: chain 2 residue 83 ILE Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 124 LEU Chi-restraints excluded: chain 2 residue 126 GLU Chi-restraints excluded: chain 2 residue 178 MET Chi-restraints excluded: chain 2 residue 206 LEU Chi-restraints excluded: chain 2 residue 230 SER Chi-restraints excluded: chain 2 residue 269 HIS Chi-restraints excluded: chain 2 residue 283 THR Chi-restraints excluded: chain 2 residue 308 GLU Chi-restraints excluded: chain 2 residue 373 THR Chi-restraints excluded: chain 2 residue 398 LEU Chi-restraints excluded: chain 2 residue 410 ILE Chi-restraints excluded: chain 2 residue 443 SER Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 34 THR Chi-restraints excluded: chain 3 residue 35 LEU Chi-restraints excluded: chain 3 residue 97 SER Chi-restraints excluded: chain 3 residue 117 ILE Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 137 SER Chi-restraints excluded: chain 4 residue 232 ASP Chi-restraints excluded: chain 4 residue 234 ARG Chi-restraints excluded: chain 4 residue 244 LEU Chi-restraints excluded: chain 4 residue 259 PHE Chi-restraints excluded: chain 4 residue 335 LYS Chi-restraints excluded: chain 4 residue 348 THR Chi-restraints excluded: chain 4 residue 380 GLU Chi-restraints excluded: chain 4 residue 443 SER Chi-restraints excluded: chain 4 residue 447 LEU Chi-restraints excluded: chain 4 residue 454 VAL Chi-restraints excluded: chain 5 residue 18 ILE Chi-restraints excluded: chain 5 residue 28 VAL Chi-restraints excluded: chain 5 residue 34 THR Chi-restraints excluded: chain 5 residue 73 ILE Chi-restraints excluded: chain 5 residue 77 VAL Chi-restraints excluded: chain 6 residue 87 SER Chi-restraints excluded: chain 6 residue 101 LEU Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 117 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 120 THR Chi-restraints excluded: chain 6 residue 126 GLU Chi-restraints excluded: chain 6 residue 202 SER Chi-restraints excluded: chain 6 residue 283 THR Chi-restraints excluded: chain 6 residue 308 GLU Chi-restraints excluded: chain 6 residue 380 GLU Chi-restraints excluded: chain 6 residue 454 VAL Chi-restraints excluded: chain 7 residue 56 THR Chi-restraints excluded: chain 7 residue 91 VAL Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 101 LEU Chi-restraints excluded: chain 8 residue 104 ASP Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 220 LYS Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 295 CYS Chi-restraints excluded: chain 8 residue 323 SER Chi-restraints excluded: chain 8 residue 329 VAL Chi-restraints excluded: chain 8 residue 338 GLU Chi-restraints excluded: chain 8 residue 365 GLN Chi-restraints excluded: chain 8 residue 447 LEU Chi-restraints excluded: chain 8 residue 454 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1650 random chunks: chunk 1039 optimal weight: 5.9990 chunk 1394 optimal weight: 0.0670 chunk 401 optimal weight: 8.9990 chunk 1206 optimal weight: 8.9990 chunk 193 optimal weight: 20.0000 chunk 363 optimal weight: 20.0000 chunk 1311 optimal weight: 10.0000 chunk 548 optimal weight: 20.0000 chunk 1346 optimal weight: 0.9990 chunk 166 optimal weight: 50.0000 chunk 241 optimal weight: 50.0000 overall best weight: 5.0126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 409 GLN ** B 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 136 GLN ** F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 136 GLN ** H 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 GLN L 136 GLN ** N 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 465 GLN ** P 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 429 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 60 ASN ** T 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 302 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 365 GLN ** X 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 429 GLN Z 111 ASN Z 254 ASN ** Z 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 254 ASN b 313 HIS b 355 ASN d 254 ASN d 355 ASN ** d 436 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 79 GLN f 365 GLN ** h 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 313 HIS ** j 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 254 ASN ** n 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 254 ASN p 112 ASN p 254 ASN r 313 HIS ** t 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 61 ASN v 112 ASN x 176 GLN ** x 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 254 ASN ** z 355 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 355 ASN 2 372 ASN ** 2 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 112 ASN 4 313 HIS ** 4 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 313 HIS ** 6 417 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.162897 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.110548 restraints weight = 239789.421| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.114361 restraints weight = 130276.609| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.116831 restraints weight = 91028.594| |-----------------------------------------------------------------------------| r_work (final): 0.3299 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7928 moved from start: 0.8507 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 135930 Z= 0.209 Angle : 0.599 13.964 184020 Z= 0.304 Chirality : 0.043 0.195 19950 Planarity : 0.005 0.077 24180 Dihedral : 5.118 89.902 18030 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.14 % Allowed : 2.44 % Favored : 97.43 % Rotamer: Outliers : 3.56 % Allowed : 17.19 % Favored : 79.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.70 (0.06), residues: 16590 helix: 1.31 (0.06), residues: 6720 sheet: 0.37 (0.14), residues: 1440 loop : -0.14 (0.07), residues: 8430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP h 96 HIS 0.007 0.001 HIS V 85 PHE 0.027 0.001 PHE N 243 TYR 0.027 0.001 TYR n 261 ARG 0.010 0.000 ARG f 421 =============================================================================== Job complete usr+sys time: 82820.04 seconds wall clock time: 1415 minutes 38.27 seconds (84938.27 seconds total)